1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone

C13H10ClN3O3 — CID 118366553

IUPAC1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O3/c1-8(18)9-2-4-10(5-3-9)15-13-11(17(19)20)6-7-12(14)16-13/h2-7H,1H3,(H,15,16)
InChIKeyOUEMSPIAAQDIOM-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone

1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone (PubChem CID 118366553) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
PubChem CID118366553
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O3/c1-8(18)9-2-4-10(5-3-9)15-13-11(17(19)20)6-7-12(14)16-13/h2-7H,1H3,(H,15,16)
InChIKeyOUEMSPIAAQDIOM-UHFFFAOYSA-N
XLogP3.59
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.59
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

4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
N-(6-chloro-3-nitro-2-pyridinyl)-3,5-dimethylbenzamide
CID 115576070
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
CID 107996143
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate
CID 87349191
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone (CID 118366553) is 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The InChIKey is OUEMSPIAAQDIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-8(18)9-2-4-10(5-3-9)15-13-11(17(19)20)6-7-12(14)16-13/h2-7H,1H3,(H,15,16).
What are the key properties of 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone?
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone has a molecular weight of 291.69 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone is sourced from PubChem (CID 118366553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).