2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine

C12H11ClN4O2 — CID 80785864

IUPAC2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN4O2/c13-9-4-2-1-3-8(9)7-15-12-10(17(18)19)5-6-11(14)16-12/h1-6H,7H2,(H3,14,15,16)
InChIKeyHCQRFCQRCIQHCW-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.84
Rot. Bonds4

About 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine

2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 80785864) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID80785864
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCc2ccccc2Cl)n1
InChIInChI=1S/C12H11ClN4O2/c13-9-4-2-1-3-8(9)7-15-12-10(17(18)19)5-6-11(14)16-12/h1-6H,7H2,(H3,14,15,16)
InChIKeyHCQRFCQRCIQHCW-UHFFFAOYSA-N
XLogP2.84
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997
2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80829463
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine (CID 80785864) is 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(NCc2ccccc2Cl)n1.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is HCQRFCQRCIQHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-9-4-2-1-3-8(9)7-15-12-10(17(18)19)5-6-11(14)16-12/h1-6H,7H2,(H3,14,15,16).
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine?
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 278.70 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80785864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).