3-amino-4-phenylbenzoyl chloride

C13H10ClNO — CID 162734876

IUPAC3-amino-4-phenylbenzoyl chloride
SMILESNc1cc(C(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C13H10ClNO/c14-13(16)10-6-7-11(12(15)8-10)9-4-2-1-3-5-9/h1-8H,15H2
InChIKeyDUWDZHJRXMVDEM-UHFFFAOYSA-N
MW231.68 g/mol
LogP3.31
Rot. Bonds2

About 3-amino-4-phenylbenzoyl chloride

3-amino-4-phenylbenzoyl chloride (PubChem CID 162734876) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-amino-4-phenylbenzoyl chloride.

Molecular Properties

Compound Name3-amino-4-phenylbenzoyl chloride
PubChem CID162734876
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name3-amino-4-phenylbenzoyl chloride
SMILESNc1cc(C(=O)Cl)ccc1-c1ccccc1
InChIInChI=1S/C13H10ClNO/c14-13(16)10-6-7-11(12(15)8-10)9-4-2-1-3-5-9/h1-8H,15H2
InChIKeyDUWDZHJRXMVDEM-UHFFFAOYSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carbonochloridoylphenyl)-4-phenylbenzoyl chloride
CID 87232900
4-(2-phenylphenyl)benzoyl chloride
CID 141290738
biphenylene-2,7-dicarbonyl chloride
CID 59041868
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
4-amino-3-(2-phenylethenyl)benzoyl chloride
CID 174665698
benzoyl chloride;hydrazine
CID 19933227
3-[4-(5-carbamoyl-2-phenylphenyl)phenyl]-4-phenylbenzamide
CID 141346150
5-(chloromethyl)-2-phenylaniline
CID 89208885
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
6-chloro-5-phenylpyridine-3-carbonyl chloride
CID 133097760
4-[4-(4-carbonochloridoylphenoxy)-3-phenylphenoxy]benzoyl chloride
CID 101011694
3-tert-butyl-4-phenylbenzamide
CID 18779086

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenylbenzoyl chloride?
The IUPAC name of 3-amino-4-phenylbenzoyl chloride (CID 162734876) is 3-amino-4-phenylbenzoyl chloride.
What is the SMILES notation for 3-amino-4-phenylbenzoyl chloride?
The canonical SMILES for 3-amino-4-phenylbenzoyl chloride is Nc1cc(C(=O)Cl)ccc1-c1ccccc1.
What is the InChIKey of 3-amino-4-phenylbenzoyl chloride?
The InChIKey is DUWDZHJRXMVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-13(16)10-6-7-11(12(15)8-10)9-4-2-1-3-5-9/h1-8H,15H2.
What are the key properties of 3-amino-4-phenylbenzoyl chloride?
3-amino-4-phenylbenzoyl chloride has a molecular weight of 231.68 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenylbenzoyl chloride is sourced from PubChem (CID 162734876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).