N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C15H12N4O3 — CID 2823036

IUPACN-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-12-5-2-10(3-6-12)9-16-17-15(20)11-4-7-13-14(8-11)19-22-18-13/h2-9H,1H3,(H,17,20)
InChIKeyCTGYWHYTOLQIPR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.00
Rot. Bonds4

About N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 2823036) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID2823036
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC NameN-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C15H12N4O3/c1-21-12-5-2-10(3-6-12)9-16-17-15(20)11-4-7-13-14(8-11)19-22-18-13/h2-9H,1H3,(H,17,20)
InChIKeyCTGYWHYTOLQIPR-UHFFFAOYSA-N
XLogP2.00
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 6735610
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215527
N-[(4-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 583796
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 166606581
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 2823036) is N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccc(C=NNC(=O)c2ccc3nonc3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is CTGYWHYTOLQIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-21-12-5-2-10(3-6-12)9-16-17-15(20)11-4-7-13-14(8-11)19-22-18-13/h2-9H,1H3,(H,17,20).
What are the key properties of N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 296.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 2823036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).