N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine

C15H12N4O2 — CID 2852978

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine
SMILESC(=NNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O2/c1-2-4-12-11(3-1)17-15(18-12)19-16-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyVUKGDSKOYREWIK-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.74
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine (PubChem CID 2852978) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine
PubChem CID2852978
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine
SMILESC(=NNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O2/c1-2-4-12-11(3-1)17-15(18-12)19-16-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,17,18,19)
InChIKeyVUKGDSKOYREWIK-UHFFFAOYSA-N
XLogP2.74
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine (CID 2852978) is N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine is C(=NNc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine?
The InChIKey is VUKGDSKOYREWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-2-4-12-11(3-1)17-15(18-12)19-16-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine has a molecular weight of 280.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-1H-benzimidazol-2-amine is sourced from PubChem (CID 2852978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).