N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H11ClN2O3 — CID 6870346

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN2O3/c16-12-4-1-10(2-5-12)8-17-18-15(19)11-3-6-13-14(7-11)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyRWPBLZCRDXPAKO-CAOOACKPSA-N
MW302.72 g/mol
LogP2.83
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6870346) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6870346
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN2O3/c16-12-4-1-10(2-5-12)8-17-18-15(19)11-3-6-13-14(7-11)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyRWPBLZCRDXPAKO-CAOOACKPSA-N
XLogP2.83
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.83
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'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135576617
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
N-[(Z)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 5799507
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117
N-[(E)-1-(1,3-Benzodioxol-5-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9629495
2'-(1,3-Benzodioxol-5-ylmethylene)-2-methoxybenzohydrazide
CID 9651842
N'-[(1E)-(2-hydroxyphenyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 135628803
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698
3-bromo-N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]benzohydrazide
CID 6872756

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6870346) is N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RWPBLZCRDXPAKO-CAOOACKPSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-12-4-1-10(2-5-12)8-17-18-15(19)11-3-6-13-14(7-11)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 302.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6870346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).