2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide

C16H12BrClN2O2 — CID 53329238

IUPAC2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H12BrClN2O2/c17-13-4-2-1-3-10(13)5-8-15(21)20-14-7-6-11(18)9-12(14)16(19)22/h1-9H,(H2,19,22)(H,20,21)/b8-5+
InChIKeyNICPKSBYNAWKOE-VMPITWQZSA-N
MW379.64 g/mol
LogP3.85
Rot. Bonds4

About 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide (PubChem CID 53329238) has the molecular formula C16H12BrClN2O2 and a molecular weight of 379.64 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide
PubChem CID53329238
Molecular FormulaC16H12BrClN2O2
Molecular Weight379.64 g/mol
Exact Mass377.98
IUPAC Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H12BrClN2O2/c17-13-4-2-1-3-10(13)5-8-15(21)20-14-7-6-11(18)9-12(14)16(19)22/h1-9H,(H2,19,22)(H,20,21)/b8-5+
InChIKeyNICPKSBYNAWKOE-VMPITWQZSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
(E)-N-(2-benzoyl-4-chlorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 6121168
(E)-3-(2-bromophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358362
3-(2-chlorophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 966049
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
N-(4-bromo-2-fluorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 4156225
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-amino-N-(2-carbamoyl-4-chlorophenyl)-5-chlorobenzamide
CID 172722121
2-[3-(2-bromophenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513688
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide?
The IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide (CID 53329238) is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide.
What is the SMILES notation for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide?
The canonical SMILES for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide is NC(=O)c1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide?
The InChIKey is NICPKSBYNAWKOE-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12BrClN2O2/c17-13-4-2-1-3-10(13)5-8-15(21)20-14-7-6-11(18)9-12(14)16(19)22/h1-9H,(H2,19,22)(H,20,21)/b8-5+.
What are the key properties of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide?
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide has a molecular weight of 379.64 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide is sourced from PubChem (CID 53329238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).