N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide

C17H15N3O4 — CID 56697368

IUPACN'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
SMILESCC(=O)/C=C(/NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-12(21)11-16(13-7-9-15(10-8-13)20(23)24)18-19-17(22)14-5-3-2-4-6-14/h2-11,18H,1H3,(H,19,22)/b16-11+
InChIKeyPQEARIRKPMOMKP-LFIBNONCSA-N
MW325.32 g/mol
LogP2.46
Rot. Bonds6

About N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide

N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide (PubChem CID 56697368) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
PubChem CID56697368
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
SMILESCC(=O)/C=C(/NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-12(21)11-16(13-7-9-15(10-8-13)20(23)24)18-19-17(22)14-5-3-2-4-6-14/h2-11,18H,1H3,(H,19,22)/b16-11+
InChIKeyPQEARIRKPMOMKP-LFIBNONCSA-N
XLogP2.46
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 54750096
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314775
(Z)-2-benzamido-3-(4-nitrophenyl)but-2-enoic acid
CID 819831
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide?
The IUPAC name of N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide (CID 56697368) is N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide.
What is the SMILES notation for N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide?
The canonical SMILES for N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide is CC(=O)/C=C(/NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide?
The InChIKey is PQEARIRKPMOMKP-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-12(21)11-16(13-7-9-15(10-8-13)20(23)24)18-19-17(22)14-5-3-2-4-6-14/h2-11,18H,1H3,(H,19,22)/b16-11+.
What are the key properties of N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide?
N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide has a molecular weight of 325.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide is sourced from PubChem (CID 56697368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).