1-(4-amino-2-chloro-6-nitrophenyl)ethanone

C8H7ClN2O3 — CID 131333468

IUPAC1-(4-amino-2-chloro-6-nitrophenyl)ethanone
SMILESCC(=O)c1c(Cl)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O3/c1-4(12)8-6(9)2-5(10)3-7(8)11(13)14/h2-3H,10H2,1H3
InChIKeyKOKCHQROMHXYMW-UHFFFAOYSA-N
MW214.61 g/mol
LogP2.03
Rot. Bonds2

About 1-(4-amino-2-chloro-6-nitrophenyl)ethanone

1-(4-amino-2-chloro-6-nitrophenyl)ethanone (PubChem CID 131333468) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-2-chloro-6-nitrophenyl)ethanone
PubChem CID131333468
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name1-(4-amino-2-chloro-6-nitrophenyl)ethanone
SMILESCC(=O)c1c(Cl)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O3/c1-4(12)8-6(9)2-5(10)3-7(8)11(13)14/h2-3H,10H2,1H3
InChIKeyKOKCHQROMHXYMW-UHFFFAOYSA-N
XLogP2.03
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3,4-dichloro-5-nitroaniline
CID 121228417
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
CID 131574213
4-methyl-3,5-dinitroaniline
CID 29574
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
CID 160953630
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-6-nitrophenyl)ethanone?
The IUPAC name of 1-(4-amino-2-chloro-6-nitrophenyl)ethanone (CID 131333468) is 1-(4-amino-2-chloro-6-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-amino-2-chloro-6-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-amino-2-chloro-6-nitrophenyl)ethanone is CC(=O)c1c(Cl)cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-2-chloro-6-nitrophenyl)ethanone?
The InChIKey is KOKCHQROMHXYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c1-4(12)8-6(9)2-5(10)3-7(8)11(13)14/h2-3H,10H2,1H3.
What are the key properties of 1-(4-amino-2-chloro-6-nitrophenyl)ethanone?
1-(4-amino-2-chloro-6-nitrophenyl)ethanone has a molecular weight of 214.61 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-6-nitrophenyl)ethanone is sourced from PubChem (CID 131333468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).