[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone

C16H12ClNO — CID 528283

IUPAC[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
SMILESC#CCNc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO/c1-2-10-18-15-9-8-13(17)11-14(15)16(19)12-6-4-3-5-7-12/h1,3-9,11,18H,10H2
InChIKeyTXZMSINCINMNAL-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.62
Rot. Bonds4

About [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone

[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone (PubChem CID 528283) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
PubChem CID528283
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
SMILESC#CCNc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H12ClNO/c1-2-10-18-15-9-8-13(17)11-14(15)16(19)12-6-4-3-5-7-12/h1,3-9,11,18H,10H2
InChIKeyTXZMSINCINMNAL-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzoyl-4-chloroanilino)acetate
CID 4162627
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]propanamide
CID 21152776
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-diethylazanium
CID 5113102
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone (CID 528283) is [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone is C#CCNc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone?
The InChIKey is TXZMSINCINMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-2-10-18-15-9-8-13(17)11-14(15)16(19)12-6-4-3-5-7-12/h1,3-9,11,18H,10H2.
What are the key properties of [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone?
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone has a molecular weight of 269.73 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 528283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).