6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride

C33H36Cl3N15O12 — CID 158641864

IUPAC6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cnc(CC/C=C/CNc2ncc(C(N)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.NC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC/C=C/CNc1ncc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O6.C10H13N5O3.C6H4ClN3O3.2ClH/c18-15(25)10-6-13(23(27)28)12(21-8-10)4-2-1-3-5-20-17-14(24(29)30)7-11(9-22-17)16(19)26;11-3-1-2-4-13-10-8(15(17)18)5-7(6-14-10)9(12)16;7-5-4(10(12)13)1-3(2-9-5)6(8)11;;/h1,3,6-9H,2,4-5H2,(H2,18,25)(H2,19,26)(H,20,22);1-2,5-6H,3-4,11H2,(H2,12,16)(H,13,14);1-2H,(H2,8,11);2*1H/b3-1+;2-1+;;;
InChIKeyOXVOQJQMJKKDIQ-ZKJOPZLKSA-N
MW941.10 g/mol
LogP2.69
Rot. Bonds18

About 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride

6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride (PubChem CID 158641864) has the molecular formula C33H36Cl3N15O12 and a molecular weight of 941.10 g/mol. Its IUPAC name is 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride
PubChem CID158641864
Molecular FormulaC33H36Cl3N15O12
Molecular Weight941.10 g/mol
Exact Mass939.17
IUPAC Name6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cnc(CC/C=C/CNc2ncc(C(N)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.NC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC/C=C/CNc1ncc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O6.C10H13N5O3.C6H4ClN3O3.2ClH/c18-15(25)10-6-13(23(27)28)12(21-8-10)4-2-1-3-5-20-17-14(24(29)30)7-11(9-22-17)16(19)26;11-3-1-2-4-13-10-8(15(17)18)5-7(6-14-10)9(12)16;7-5-4(10(12)13)1-3(2-9-5)6(8)11;;/h1,3,6-9H,2,4-5H2,(H2,18,25)(H2,19,26)(H,20,22);1-2,5-6H,3-4,11H2,(H2,12,16)(H,13,14);1-2H,(H2,8,11);2*1H/b3-1+;2-1+;;;
InChIKeyOXVOQJQMJKKDIQ-ZKJOPZLKSA-N
XLogP2.69
TPSA446.56 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.10
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride (CID 158641864) is 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1cnc(CC/C=C/CNc2ncc(C(N)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.NC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.NC/C=C/CNc1ncc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride?
The InChIKey is OXVOQJQMJKKDIQ-ZKJOPZLKSA-N. The full InChI is InChI=1S/C17H17N7O6.C10H13N5O3.C6H4ClN3O3.2ClH/c18-15(25)10-6-13(23(27)28)12(21-8-10)4-2-1-3-5-20-17-14(24(29)30)7-11(9-22-17)16(19)26;11-3-1-2-4-13-10-8(15(17)18)5-7(6-14-10)9(12)16;7-5-4(10(12)13)1-3(2-9-5)6(8)11;;/h1,3,6-9H,2,4-5H2,(H2,18,25)(H2,19,26)(H,20,22);1-2,5-6H,3-4,11H2,(H2,12,16)(H,13,14);1-2H,(H2,8,11);2*1H/b3-1+;2-1+;;;.
What are the key properties of 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride?
6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride has a molecular weight of 941.10 g/mol, XLogP of 2.69, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxamide;6-[(E)-5-[(5-carbamoyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxamide;6-chloro-5-nitropyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 158641864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).