6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine

C13H12ClN3O2 — CID 103886427

IUPAC6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
SMILESCc1ccccc1CNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-9-4-2-3-5-10(9)8-15-13-7-11(17(18)19)6-12(14)16-13/h2-7H,8H2,1H3,(H,15,16)
InChIKeyFBCYEWKFUWPYDO-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.56
Rot. Bonds4

About 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine

6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine (PubChem CID 103886427) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
PubChem CID103886427
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
SMILESCc1ccccc1CNc1cc([N+](=O)[O-])cc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-9-4-2-3-5-10(9)8-15-13-7-11(17(18)19)6-12(14)16-13/h2-7H,8H2,1H3,(H,15,16)
InChIKeyFBCYEWKFUWPYDO-UHFFFAOYSA-N
XLogP3.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine (CID 103886427) is 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine is Cc1ccccc1CNc1cc([N+](=O)[O-])cc(Cl)n1.
What is the InChIKey of 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine?
The InChIKey is FBCYEWKFUWPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-9-4-2-3-5-10(9)8-15-13-7-11(17(18)19)6-12(14)16-13/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine?
6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine has a molecular weight of 277.71 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine is sourced from PubChem (CID 103886427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).