2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile

C13H10N4O3 — CID 9282965

IUPAC2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H10N4O3/c1-20-13-5-2-10(8-15-13)16-12-4-3-11(17(18)19)6-9(12)7-14/h2-6,8,16H,1H3
InChIKeyUCXJYQKZSDVXDN-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.61
Rot. Bonds4

About 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile

2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile (PubChem CID 9282965) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
PubChem CID9282965
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H10N4O3/c1-20-13-5-2-10(8-15-13)16-12-4-3-11(17(18)19)6-9(12)7-14/h2-6,8,16H,1H3
InChIKeyUCXJYQKZSDVXDN-UHFFFAOYSA-N
XLogP2.61
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
6-methoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 19874084
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
5-[(6-methoxy-3-pyridinyl)amino]pyridine-2-carbonitrile
CID 115487437
2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
CID 3850275
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile (CID 9282965) is 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile is COc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile?
The InChIKey is UCXJYQKZSDVXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-20-13-5-2-10(8-15-13)16-12-4-3-11(17(18)19)6-9(12)7-14/h2-6,8,16H,1H3.
What are the key properties of 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile?
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile has a molecular weight of 270.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9282965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).