N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide

C17H15N3O4 — CID 136663059

IUPACN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H15N3O4/c1-2-5-12-6-3-8-14(16(12)21)11-18-19-17(22)13-7-4-9-15(10-13)20(23)24/h2-4,6-11,21H,1,5H2,(H,19,22)/b18-11-
InChIKeyVBVSDPCRABCUMB-WQRHYEAKSA-N
MW325.32 g/mol
LogP2.79
Rot. Bonds6

About N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide

N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 136663059) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID136663059
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
SMILESC=CCc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H15N3O4/c1-2-5-12-6-3-8-14(16(12)21)11-18-19-17(22)13-7-4-9-15(10-13)20(23)24/h2-4,6-11,21H,1,5H2,(H,19,22)/b18-11-
InChIKeyVBVSDPCRABCUMB-WQRHYEAKSA-N
XLogP2.79
TPSA104.83 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 ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 135957410
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-morpholin-4-yl-3-nitrobenzamide
CID 136900689
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 1268478

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide (CID 136663059) is N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide is C=CCc1cccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is VBVSDPCRABCUMB-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-5-12-6-3-8-14(16(12)21)11-18-19-17(22)13-7-4-9-15(10-13)20(23)24/h2-4,6-11,21H,1,5H2,(H,19,22)/b18-11-.
What are the key properties of N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide?
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 325.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 136663059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).