N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C16H14N4O3 — CID 45109024

IUPACN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1C
InChIInChI=1S/C16H14N4O3/c1-10-7-11(3-6-15(10)22-2)9-17-18-16(21)12-4-5-13-14(8-12)20-23-19-13/h3-9H,1-2H3,(H,18,21)/b17-9+
InChIKeyDCRBITRHHKRXSY-RQZCQDPDSA-N
MW310.31 g/mol
LogP2.30
Rot. Bonds4

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

N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109024) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109024
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1C
InChIInChI=1S/C16H14N4O3/c1-10-7-11(3-6-15(10)22-2)9-17-18-16(21)12-4-5-13-14(8-12)20-23-19-13/h3-9H,1-2H3,(H,18,21)/b17-9+
InChIKeyDCRBITRHHKRXSY-RQZCQDPDSA-N
XLogP2.30
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109024) is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc3nonc3c2)cc1C.
What is the InChIKey of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is DCRBITRHHKRXSY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-7-11(3-6-15(10)22-2)9-17-18-16(21)12-4-5-13-14(8-12)20-23-19-13/h3-9H,1-2H3,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).