N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide

C16H12ClN3O4 — CID 17195557

IUPACN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c17-12-8-5-11(6-9-12)7-10-15(21)18-19-16(22)13-3-1-2-4-14(13)20(23)24/h1-10H,(H,18,21)(H,19,22)/b10-7+
InChIKeyQQFYUEQAKSTKFE-JXMROGBWSA-N
MW345.74 g/mol
LogP2.72
Rot. Bonds4

About N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide

N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide (PubChem CID 17195557) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide
PubChem CID17195557
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC NameN'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c17-12-8-5-11(6-9-12)7-10-15(21)18-19-16(22)13-3-1-2-4-14(13)20(23)24/h1-10H,(H,18,21)(H,19,22)/b10-7+
InChIKeyQQFYUEQAKSTKFE-JXMROGBWSA-N
XLogP2.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
[(2-nitrobenzoyl)amino]urea
CID 61061190
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-N'-(2-nitrophenyl)-3-phenylprop-2-enehydrazide
CID 6132769
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
2-chloro-N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]benzohydrazide
CID 9037519
4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061962
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-hydroxybenzamide
CID 71556433
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide (CID 17195557) is N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide is O=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide?
The InChIKey is QQFYUEQAKSTKFE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-12-8-5-11(6-9-12)7-10-15(21)18-19-16(22)13-3-1-2-4-14(13)20(23)24/h1-10H,(H,18,21)(H,19,22)/b10-7+.
What are the key properties of N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide?
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide has a molecular weight of 345.74 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 17195557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).