N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide

C16H14N2O4 — CID 24699163

IUPACN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O4/c1-10(18-20)11-2-5-13(6-3-11)17-16(19)12-4-7-14-15(8-12)22-9-21-14/h2-8,20H,9H2,1H3,(H,17,19)/b18-10+
InChIKeySIXRBRJKZXJCMC-VCHYOVAHSA-N
MW298.30 g/mol
LogP2.87
Rot. Bonds3

About N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24699163) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID24699163
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N\O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O4/c1-10(18-20)11-2-5-13(6-3-11)17-16(19)12-4-7-14-15(8-12)22-9-21-14/h2-8,20H,9H2,1H3,(H,17,19)/b18-10+
InChIKeySIXRBRJKZXJCMC-VCHYOVAHSA-N
XLogP2.87
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3,4-dimethylbenzamide
CID 43185491
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 6089356
3-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-iodobenzamide
CID 103222262
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 24699163) is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide is C/C(=N\O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SIXRBRJKZXJCMC-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10(18-20)11-2-5-13(6-3-11)17-16(19)12-4-7-14-15(8-12)22-9-21-14/h2-8,20H,9H2,1H3,(H,17,19)/b18-10+.
What are the key properties of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24699163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).