2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride

C18H17Cl2N9O4 — CID 157394695

IUPAC2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride
SMILESCl.Nc1cnc2cccnc2c1.Nc1cncc(N)c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3.C5H2ClN3O4.C5H7N3.ClH/c9-6-4-8-7(11-5-6)2-1-3-10-8;6-5-4(9(12)13)1-3(2-7-5)8(10)11;6-4-1-5(7)3-8-2-4;/h1-5H,9H2;1-2H;1-3H,6-7H2;1H
InChIKeyXNRVIMYXRWKTIX-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.43
Rot. Bonds2

About 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride

2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride (PubChem CID 157394695) has the molecular formula C18H17Cl2N9O4 and a molecular weight of 494.30 g/mol. Its IUPAC name is 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride
PubChem CID157394695
Molecular FormulaC18H17Cl2N9O4
Molecular Weight494.30 g/mol
Exact Mass493.08
IUPAC Name2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride
SMILESCl.Nc1cnc2cccnc2c1.Nc1cncc(N)c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3.C5H2ClN3O4.C5H7N3.ClH/c9-6-4-8-7(11-5-6)2-1-3-10-8;6-5-4(9(12)13)1-3(2-7-5)8(10)11;6-4-1-5(7)3-8-2-4;/h1-5H,9H2;1-2H;1-3H,6-7H2;1H
InChIKeyXNRVIMYXRWKTIX-UHFFFAOYSA-N
XLogP3.43
TPSA215.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-Nitro-2,3-bis(2-pyridyl)quinoxaline
CID 391175
5-Chloro-2,3-bis(2-pyridyl)pyrido[3,4-b]pyrazine
CID 129909353
5-Nitro-2,3-bis-(2-pyridyl)quinoxaline
CID 14515141
6,7-Dinitro-2,3-dipyridin-2-ylquinoxaline
CID 11710529
2,3-Bis(2-pyridyl)-5-nitroquinoxaline
CID 139058911
2-Chloro-3-nitro-1,5-naphthyridine
CID 12592998
4-Chloro-3-nitro-1,5-naphthyridine
CID 13122787
3-Nitro-1,5-naphthyridin-4-amine
CID 13122788
2-chloro-3-nitro-N-(4-pyridylmethyl)-4-quinolinamine
CID 19704379
2-chloro-3-nitro-N-(pyridin-2-ylmethyl)quinolin-4-amine
CID 19704383
N-(chloromethyl)-3-nitro-1,5-naphthyridin-4-amine
CID 57606739
6-(6-chloro-3-nitro-2-pyridinyl)-4-[(3S)-3-methylpiperidin-1-yl]-1,7-naphthyridine
CID 58387579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride?
The IUPAC name of 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride (CID 157394695) is 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride.
What is the SMILES notation for 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride?
The canonical SMILES for 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride is Cl.Nc1cnc2cccnc2c1.Nc1cncc(N)c1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride?
The InChIKey is XNRVIMYXRWKTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C5H2ClN3O4.C5H7N3.ClH/c9-6-4-8-7(11-5-6)2-1-3-10-8;6-5-4(9(12)13)1-3(2-7-5)8(10)11;6-4-1-5(7)3-8-2-4;/h1-5H,9H2;1-2H;1-3H,6-7H2;1H.
What are the key properties of 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride?
2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride has a molecular weight of 494.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride is sourced from PubChem (CID 157394695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).