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

C17H16BrN3O2 — CID 1366810

IUPACN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)NN)c1
InChIInChI=1S/C17H16BrN3O2/c1-11-3-2-4-13(9-11)16(22)20-15(17(23)21-19)10-12-5-7-14(18)8-6-12/h2-10H,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyRRXMFCSEFNZFSV-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.52
Rot. Bonds4

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

N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 1366810) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID1366810
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC NameN-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)NN)c1
InChIInChI=1S/C17H16BrN3O2/c1-11-3-2-4-13(9-11)16(22)20-15(17(23)21-19)10-12-5-7-14(18)8-6-12/h2-10H,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyRRXMFCSEFNZFSV-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.52
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

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]-4-methylbenzamide
CID 1365829
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 3741390
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1128210
(Z)-3-(4-bromophenyl)-2-(3-methylphenoxy)prop-2-enehydrazide
CID 132592828
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315340
N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46496756
3-methyl-N-[3-(3-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1359320

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 1366810) is N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)NN)c1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is RRXMFCSEFNZFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-11-3-2-4-13(9-11)16(22)20-15(17(23)21-19)10-12-5-7-14(18)8-6-12/h2-10H,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 374.24 g/mol, XLogP of 2.52, 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]-3-methylbenzamide is sourced from PubChem (CID 1366810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).