4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide

C18H16ClN3O3 — CID 134061962

IUPAC4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-20-17(24)13-9-6-12(7-10-13)8-11-16(23)21-22-18(25)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,20,24)(H,21,23)(H,22,25)/b11-8+
InChIKeyPTJPBKABCJNRCI-DHZHZOJOSA-N
MW357.80 g/mol
LogP2.17
Rot. Bonds4

About 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134061962) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134061962
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-20-17(24)13-9-6-12(7-10-13)8-11-16(23)21-22-18(25)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,20,24)(H,21,23)(H,22,25)/b11-8+
InChIKeyPTJPBKABCJNRCI-DHZHZOJOSA-N
XLogP2.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]benzohydrazide
CID 9037519
N-methyl-4-[(E)-3-oxo-3-[2-(pyridine-2-carbonyl)hydrazinyl]prop-1-enyl]benzamide
CID 46556732
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
2-chloro-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9339631
2-chloro-N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 35929315
2-chloro-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 932790
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide
CID 17195557
N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]benzohydrazide
CID 9414855
N'-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 78290733

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134061962) is 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NNC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is PTJPBKABCJNRCI-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-20-17(24)13-9-6-12(7-10-13)8-11-16(23)21-22-18(25)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,20,24)(H,21,23)(H,22,25)/b11-8+.
What are the key properties of 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 357.80 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134061962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).