1-(3-amino-4-chloro-2-nitrophenyl)ethanone

C8H7ClN2O3 — CID 13355782

IUPAC1-(3-amino-4-chloro-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O3/c1-4(12)5-2-3-6(9)7(10)8(5)11(13)14/h2-3H,10H2,1H3
InChIKeyFBJSOQBBEHOOBC-UHFFFAOYSA-N
MW214.61 g/mol
LogP2.03
Rot. Bonds2

About 1-(3-amino-4-chloro-2-nitrophenyl)ethanone

1-(3-amino-4-chloro-2-nitrophenyl)ethanone (PubChem CID 13355782) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 1-(3-amino-4-chloro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-chloro-2-nitrophenyl)ethanone
PubChem CID13355782
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name1-(3-amino-4-chloro-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O3/c1-4(12)5-2-3-6(9)7(10)8(5)11(13)14/h2-3H,10H2,1H3
InChIKeyFBJSOQBBEHOOBC-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

3,6-dichloro-2-nitroaniline
CID 3576459
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
3,4,6-trichloro-2-nitroaniline
CID 3397577
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
1-(3-amino-2-iodo-4-nitrophenyl)ethanone
CID 171027277
1-(3-amino-2-chloro-4-hydroxyphenyl)ethanone
CID 154212695
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chloro-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-4-chloro-2-nitrophenyl)ethanone (CID 13355782) is 1-(3-amino-4-chloro-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-4-chloro-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-4-chloro-2-nitrophenyl)ethanone is CC(=O)c1ccc(Cl)c(N)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-4-chloro-2-nitrophenyl)ethanone?
The InChIKey is FBJSOQBBEHOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c1-4(12)5-2-3-6(9)7(10)8(5)11(13)14/h2-3H,10H2,1H3.
What are the key properties of 1-(3-amino-4-chloro-2-nitrophenyl)ethanone?
1-(3-amino-4-chloro-2-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-(3-amino-4-chloro-2-nitrophenyl)ethanone is sourced from PubChem (CID 13355782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).