N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide

C15H12N2O3 — CID 834948

IUPACN-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h1-9H,10H2,(H,17,18)
InChIKeyHRIRAUIMKLPPRU-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.18
Rot. Bonds3

About N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide

N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide (PubChem CID 834948) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
PubChem CID834948
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC NameN-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h1-9H,10H2,(H,17,18)
InChIKeyHRIRAUIMKLPPRU-UHFFFAOYSA-N
XLogP2.18
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide (CID 834948) is N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HRIRAUIMKLPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(17-16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)20-10-19-13/h1-9H,10H2,(H,17,18).
What are the key properties of N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide?
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide has a molecular weight of 268.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 834948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).