N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C16H13BrClN3O2 — CID 3741390

IUPACN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESNNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H13BrClN3O2/c17-11-7-5-10(6-8-11)9-14(16(23)21-19)20-15(22)12-3-1-2-4-13(12)18/h1-9H,19H2,(H,20,22)(H,21,23)
InChIKeyDNVJXYDRTKTVRC-UHFFFAOYSA-N
MW394.66 g/mol
LogP2.86
Rot. Bonds4

About N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 3741390) has the molecular formula C16H13BrClN3O2 and a molecular weight of 394.66 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID3741390
Molecular FormulaC16H13BrClN3O2
Molecular Weight394.66 g/mol
Exact Mass392.99
IUPAC NameN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESNNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H13BrClN3O2/c17-11-7-5-10(6-8-11)9-14(16(23)21-19)20-15(22)12-3-1-2-4-13(12)18/h1-9H,19H2,(H,20,22)(H,21,23)
InChIKeyDNVJXYDRTKTVRC-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1128210
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829
N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2266330
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 1366810
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 3741390) is N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is NNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is DNVJXYDRTKTVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O2/c17-11-7-5-10(6-8-11)9-14(16(23)21-19)20-15(22)12-3-1-2-4-13(12)18/h1-9H,19H2,(H,20,22)(H,21,23).
What are the key properties of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 394.66 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 3741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).