2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine

C17H13ClN4O4 — CID 159298158

IUPAC2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine
SMILESCc1ccc(-c2ncccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C12H10N2O2.C5H3ClN2O2/c1-9-4-6-10(7-5-9)12-11(14(15)16)3-2-8-13-12;6-5-4(8(9)10)2-1-3-7-5/h2-8H,1H3;1-3H
InChIKeyLAZKQGRDGXDCLY-UHFFFAOYSA-N
MW372.77 g/mol
LogP4.61
Rot. Bonds3

About 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine

2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine (PubChem CID 159298158) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine
PubChem CID159298158
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine
SMILESCc1ccc(-c2ncccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C12H10N2O2.C5H3ClN2O2/c1-9-4-6-10(7-5-9)12-11(14(15)16)3-2-8-13-12;6-5-4(8(9)10)2-1-3-7-5/h2-8H,1H3;1-3H
InChIKeyLAZKQGRDGXDCLY-UHFFFAOYSA-N
XLogP4.61
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 610440
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CID 10681670
4-Chloro-3-nitroquinoline
CID 11275808
3-Nitro-2-phenylpyridine
CID 2762787
1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
1-Chloro-4-nitroisoquinoline
CID 22765481
2-Chloro-5-nitro-3-phenylpyridine
CID 46314698
4-Chloro-6-iodo-3-nitroquinoline
CID 67470126
4-Chloro-3,6-dinitroquinoline
CID 71758461
4-Chloro-7-methyl-3-nitroquinoline
CID 71758466
3,4-DI-(2-Chloropyridin-3-YL)furoxan
CID 15253698

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine?
The IUPAC name of 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine (CID 159298158) is 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine.
What is the SMILES notation for 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine?
The canonical SMILES for 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine is Cc1ccc(-c2ncccc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine?
The InChIKey is LAZKQGRDGXDCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C5H3ClN2O2/c1-9-4-6-10(7-5-9)12-11(14(15)16)3-2-8-13-12;6-5-4(8(9)10)2-1-3-7-5/h2-8H,1H3;1-3H.
What are the key properties of 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine?
2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine has a molecular weight of 372.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;2-(4-methylphenyl)-3-nitropyridine is sourced from PubChem (CID 159298158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).