N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride

C28H30ClN11O10 — CID 158077022

IUPACN,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride
SMILESCCN(CC)CC.Nc1ccc([N+](=O)[O-])cn1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H7N5O5.C6H3ClN2O3.C6H15N.C5H5N3O2/c17-11(9-3-1-7(5-12-9)15(18)19)14-10-4-2-8(6-13-10)16(20)21;7-6(10)5-2-1-4(3-8-5)9(11)12;1-4-7(5-2)6-3;6-5-2-1-4(3-7-5)8(9)10/h1-6H,(H,13,14,17);1-3H;4-6H2,1-3H3;1-3H,(H2,6,7)
InChIKeyFMMNTZYHWAWLHR-UHFFFAOYSA-N
MW716.07 g/mol
LogP4.83
Rot. Bonds10

About N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride

N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride (PubChem CID 158077022) has the molecular formula C28H30ClN11O10 and a molecular weight of 716.07 g/mol. Its IUPAC name is N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride
PubChem CID158077022
Molecular FormulaC28H30ClN11O10
Molecular Weight716.07 g/mol
Exact Mass715.19
IUPAC NameN,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride
SMILESCCN(CC)CC.Nc1ccc([N+](=O)[O-])cn1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H7N5O5.C6H3ClN2O3.C6H15N.C5H5N3O2/c17-11(9-3-1-7(5-12-9)15(18)19)14-10-4-2-8(6-13-10)16(20)21;7-6(10)5-2-1-4(3-8-5)9(11)12;1-4-7(5-2)6-3;6-5-2-1-4(3-7-5)8(9)10/h1-6H,(H,13,14,17);1-3H;4-6H2,1-3H3;1-3H,(H2,6,7)
InChIKeyFMMNTZYHWAWLHR-UHFFFAOYSA-N
XLogP4.83
TPSA299.55 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.07
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 127026897
N-[2-[(6-acetamido-3-pyridinyl)amino]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide;N-[5-[[3-amino-5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]acetamide;2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-[5-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 161192488
N,N'-bis[6-[di(2-pyridinyl)amino]-3-pyridinyl]-2,6-pyridinecarboxamide
CID 145997782
5-[N-(2-methylpropyl)carbamoyl]-2-[1-(3-nitro-2-pyridyl)piperazin-4-yl-carbonyl]pyridine
CID 18362798
5-(n-Isopropylcarbamoyl)-2-[1-(3-nitro-2-pyridyl)piperazin-4-yl-carbonyl]pyridine
CID 18362813
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-nitropyridine-2-carboxamide
CID 70234464
5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide
CID 147669449
5-[(5-chloro-2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]pyridine-2-carboxamide
CID 157043505
5-[(3-chloro-2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]pyridine-2-carboxamide
CID 157043585
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
5-amino-N-(5-amino-2-pyridinyl)pyridine-2-carboxamide;methane;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;oxolane
CID 158653569
N,N-diethylethanamine;4-nitroaniline;5-nitro-N-(4-nitrophenyl)pyridine-2-carboxamide;5-nitropyridine-2-carbonyl chloride
CID 159058072

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride?
The IUPAC name of N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride (CID 158077022) is N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride.
What is the SMILES notation for N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride?
The canonical SMILES for N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride is CCN(CC)CC.Nc1ccc([N+](=O)[O-])cn1.O=C(Cl)c1ccc([N+](=O)[O-])cn1.O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride?
The InChIKey is FMMNTZYHWAWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O5.C6H3ClN2O3.C6H15N.C5H5N3O2/c17-11(9-3-1-7(5-12-9)15(18)19)14-10-4-2-8(6-13-10)16(20)21;7-6(10)5-2-1-4(3-8-5)9(11)12;1-4-7(5-2)6-3;6-5-2-1-4(3-7-5)8(9)10/h1-6H,(H,13,14,17);1-3H;4-6H2,1-3H3;1-3H,(H2,6,7).
What are the key properties of N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride?
N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride has a molecular weight of 716.07 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5-nitro-N-(5-nitro-2-pyridinyl)pyridine-2-carboxamide;5-nitropyridin-2-amine;5-nitropyridine-2-carbonyl chloride is sourced from PubChem (CID 158077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).