1-(3-aminophenyl)-2,2-dichloroethanone

C8H7Cl2NO — CID 45081008

IUPAC1-(3-aminophenyl)-2,2-dichloroethanone
SMILESNc1cccc(C(=O)C(Cl)Cl)c1
InChIInChI=1S/C8H7Cl2NO/c9-8(10)7(12)5-2-1-3-6(11)4-5/h1-4,8H,11H2
InChIKeyJRRYMSJCAVMOKR-UHFFFAOYSA-N
MW204.06 g/mol
LogP2.26
Rot. Bonds2

About 1-(3-aminophenyl)-2,2-dichloroethanone

1-(3-aminophenyl)-2,2-dichloroethanone (PubChem CID 45081008) has the molecular formula C8H7Cl2NO and a molecular weight of 204.06 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2,2-dichloroethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2,2-dichloroethanone
PubChem CID45081008
Molecular FormulaC8H7Cl2NO
Molecular Weight204.06 g/mol
Exact Mass202.99
IUPAC Name1-(3-aminophenyl)-2,2-dichloroethanone
SMILESNc1cccc(C(=O)C(Cl)Cl)c1
InChIInChI=1S/C8H7Cl2NO/c9-8(10)7(12)5-2-1-3-6(11)4-5/h1-4,8H,11H2
InChIKeyJRRYMSJCAVMOKR-UHFFFAOYSA-N
XLogP2.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.06
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
(3-aminophenyl)-phenylmethanone
CID 17817
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
(3-aminobenzoyl)azanium
CID 142343873
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
3-aminobenzoic acid;azane
CID 159954068
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
3-(3-aminobenzoyl)benzoic acid
CID 18974175
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552
cesium 3-aminobenzoate
CID 134897140

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2,2-dichloroethanone?
The IUPAC name of 1-(3-aminophenyl)-2,2-dichloroethanone (CID 45081008) is 1-(3-aminophenyl)-2,2-dichloroethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2,2-dichloroethanone?
The canonical SMILES for 1-(3-aminophenyl)-2,2-dichloroethanone is Nc1cccc(C(=O)C(Cl)Cl)c1.
What is the InChIKey of 1-(3-aminophenyl)-2,2-dichloroethanone?
The InChIKey is JRRYMSJCAVMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO/c9-8(10)7(12)5-2-1-3-6(11)4-5/h1-4,8H,11H2.
What are the key properties of 1-(3-aminophenyl)-2,2-dichloroethanone?
1-(3-aminophenyl)-2,2-dichloroethanone has a molecular weight of 204.06 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2,2-dichloroethanone is sourced from PubChem (CID 45081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).