N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine

C15H11N5O4 — CID 5167664

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1cc2c(cc1C=NNc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C15H11N5O4/c21-20(22)12-6-14-13(23-8-24-14)5-9(12)7-16-19-15-17-10-3-1-2-4-11(10)18-15/h1-7H,8H2,(H2,17,18,19)
InChIKeyCKBVNTGNDUIHKW-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.65
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 5167664) has the molecular formula C15H11N5O4 and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID5167664
Molecular FormulaC15H11N5O4
Molecular Weight325.28 g/mol
Exact Mass325.08
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1cc2c(cc1C=NNc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C15H11N5O4/c21-20(22)12-6-14-13(23-8-24-14)5-9(12)7-16-19-15-17-10-3-1-2-4-11(10)18-15/h1-7H,8H2,(H2,17,18,19)
InChIKeyCKBVNTGNDUIHKW-UHFFFAOYSA-N
XLogP2.65
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135736282
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6813765
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4271581
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 3134920
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine (CID 5167664) is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine is O=[N+]([O-])c1cc2c(cc1C=NNc1nc3ccccc3[nH]1)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is CKBVNTGNDUIHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4/c21-20(22)12-6-14-13(23-8-24-14)5-9(12)7-16-19-15-17-10-3-1-2-4-11(10)18-15/h1-7H,8H2,(H2,17,18,19).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 325.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 5167664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).