2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde

C8H6ClNO2 — CID 174493058

IUPAC2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde
SMILESNc1ccc(C(=O)C=O)c(Cl)c1
InChIInChI=1S/C8H6ClNO2/c9-7-3-5(10)1-2-6(7)8(12)4-11/h1-4H,10H2
InChIKeySOVLGAIQADANLG-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.30
Rot. Bonds2

About 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde

2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde (PubChem CID 174493058) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde
PubChem CID174493058
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde
SMILESNc1ccc(C(=O)C=O)c(Cl)c1
InChIInChI=1S/C8H6ClNO2/c9-7-3-5(10)1-2-6(7)8(12)4-11/h1-4H,10H2
InChIKeySOVLGAIQADANLG-UHFFFAOYSA-N
XLogP1.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
(4-amino-2-chlorophenyl)-(4-chlorophenyl)methanone
CID 3016510
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
(4-amino-2-chlorophenyl)-[4-(dimethylamino)phenyl]methanone
CID 134092266
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
4-amino-N-(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 16775677
4-amino-2-chloro-N-ethylbenzamide;hydrochloride
CID 47000809
4-amino-N,N-bis(2-amino-2-oxoethyl)-2-chlorobenzamide
CID 62921855
[2-(4-amino-2-chlorophenyl)-2-oxoethyl]-trimethylazanium chloride
CID 22766724
5-amino-2-chlorobenzoyl chloride
CID 86092283
4-amino-2-chloro-N'-hydroxybenzenecarboximidamide
CID 58182009
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde (CID 174493058) is 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde is Nc1ccc(C(=O)C=O)c(Cl)c1.
What is the InChIKey of 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde?
The InChIKey is SOVLGAIQADANLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-3-5(10)1-2-6(7)8(12)4-11/h1-4H,10H2.
What are the key properties of 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde?
2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde has a molecular weight of 183.59 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorophenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 174493058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).