2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine

C13H13ClN4O2 — CID 80802264

IUPAC2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2/c1-8(9-3-2-4-10(14)7-9)16-13-11(18(19)20)5-6-12(15)17-13/h2-8H,1H3,(H3,15,16,17)
InChIKeyNAQDPOQZPKMOCZ-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.40
Rot. Bonds4

About 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine

2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80802264) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80802264
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2/c1-8(9-3-2-4-10(14)7-9)16-13-11(18(19)20)5-6-12(15)17-13/h2-8H,1H3,(H3,15,16,17)
InChIKeyNAQDPOQZPKMOCZ-UHFFFAOYSA-N
XLogP3.40
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.40
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

2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
6-N-[1-(3-chlorophenyl)ethyl]pyridine-2,6-diamine
CID 80646586
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 80802264) is 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine is CC(Nc1nc(N)ccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is NAQDPOQZPKMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8(9-3-2-4-10(14)7-9)16-13-11(18(19)20)5-6-12(15)17-13/h2-8H,1H3,(H3,15,16,17).
What are the key properties of 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 292.73 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80802264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).