3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide

C14H11N3O4 — CID 178185836

IUPAC3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide
SMILESNN(/C=C1/C=CC=CC1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4/c15-16(9-11-4-1-2-7-13(11)18)14(19)10-5-3-6-12(8-10)17(20)21/h1-9H,15H2/b11-9-
InChIKeyDCDNXMRJAKWEFN-LUAWRHEFSA-N
MW285.26 g/mol
LogP1.49
Rot. Bonds3

About 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide

3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide (PubChem CID 178185836) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide
PubChem CID178185836
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide
SMILESNN(/C=C1/C=CC=CC1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O4/c15-16(9-11-4-1-2-7-13(11)18)14(19)10-5-3-6-12(8-10)17(20)21/h1-9H,15H2/b11-9-
InChIKeyDCDNXMRJAKWEFN-LUAWRHEFSA-N
XLogP1.49
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
formyl 3-nitrobenzoate
CID 151361935
3-nitrobenzoyl iodide
CID 87511250
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide?
The IUPAC name of 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide (CID 178185836) is 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide.
What is the SMILES notation for 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide?
The canonical SMILES for 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide is NN(/C=C1/C=CC=CC1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide?
The InChIKey is DCDNXMRJAKWEFN-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-16(9-11-4-1-2-7-13(11)18)14(19)10-5-3-6-12(8-10)17(20)21/h1-9H,15H2/b11-9-.
What are the key properties of 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide?
3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide has a molecular weight of 285.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide is sourced from PubChem (CID 178185836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).