N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine

C18H13N5O3 — CID 4271581

IUPACN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C=NNc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H13N5O3/c24-23(25)16-8-4-1-5-13(16)17-10-9-12(26-17)11-19-22-18-20-14-6-2-3-7-15(14)21-18/h1-11H,(H2,20,21,22)
InChIKeyTWPQSKOYWVTPDB-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.18
Rot. Bonds5

About N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine

N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 4271581) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
PubChem CID4271581
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC NameN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C=NNc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H13N5O3/c24-23(25)16-8-4-1-5-13(16)17-10-9-12(26-17)11-19-22-18-20-14-6-2-3-7-15(14)21-18/h1-11H,(H2,20,21,22)
InChIKeyTWPQSKOYWVTPDB-UHFFFAOYSA-N
XLogP4.18
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzonitrile
CID 126042512
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 3331833
methyl 4-[5-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 40533746
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4568237
N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371403
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine (CID 4271581) is N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2nc3ccccc3[nH]2)o1.
What is the InChIKey of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is TWPQSKOYWVTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c24-23(25)16-8-4-1-5-13(16)17-10-9-12(26-17)11-19-22-18-20-14-6-2-3-7-15(14)21-18/h1-11H,(H2,20,21,22).
What are the key properties of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine?
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 347.33 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 4271581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).