6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine

C12H11ClN4O2 — CID 114957217

IUPAC6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
SMILESCc1ccncc1CNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O2/c1-8-4-5-14-6-9(8)7-15-12-10(17(18)19)2-3-11(13)16-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVUQKDCNKGYXQOA-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine

6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine (PubChem CID 114957217) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
PubChem CID114957217
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
SMILESCc1ccncc1CNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O2/c1-8-4-5-14-6-9(8)7-15-12-10(17(18)19)2-3-11(13)16-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVUQKDCNKGYXQOA-UHFFFAOYSA-N
XLogP2.96
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114700820
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
3,5-dichloro-2-N-ethyl-6-N-[(4-methyl-3-pyridinyl)methyl]pyridine-2,6-diamine
CID 102760189
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine (CID 114957217) is 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine is Cc1ccncc1CNc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is VUQKDCNKGYXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-4-5-14-6-9(8)7-15-12-10(17(18)19)2-3-11(13)16-12/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine?
6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 278.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 114957217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).