4-(5-nitrobenzimidazol-1-yl)aniline

C13H10N4O2 — CID 827644

IUPAC4-(5-nitrobenzimidazol-1-yl)aniline
SMILESNc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C13H10N4O2/c14-9-1-3-10(4-2-9)16-8-15-12-7-11(17(18)19)5-6-13(12)16/h1-8H,14H2
InChIKeyWMWFFUGLRGZFCK-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.52
Rot. Bonds2

About 4-(5-nitrobenzimidazol-1-yl)aniline

4-(5-nitrobenzimidazol-1-yl)aniline (PubChem CID 827644) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-(5-nitrobenzimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-(5-nitrobenzimidazol-1-yl)aniline
PubChem CID827644
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-(5-nitrobenzimidazol-1-yl)aniline
SMILESNc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C13H10N4O2/c14-9-1-3-10(4-2-9)16-8-15-12-7-11(17(18)19)5-6-13(12)16/h1-8H,14H2
InChIKeyWMWFFUGLRGZFCK-UHFFFAOYSA-N
XLogP2.52
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-(4-aminophenyl)benzimidazol-5-ol;ethane
CID 145364845
5-nitro-1-sulfanylbenzimidazole
CID 22323469
4-[4-(4-nitrophenyl)imidazol-1-yl]aniline
CID 58324091
1-(4-methoxyphenyl)benzimidazol-5-amine
CID 783122
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
CID 171377685
4-[5-(2-methoxyethoxy)benzimidazol-1-yl]aniline
CID 130424385
5-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-3-carboxamide
CID 133384840
1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-amine
CID 62507837
1-naphthalen-2-ylbenzimidazol-5-amine
CID 62507384
5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
4-(5-hexoxybenzimidazol-1-yl)aniline
CID 130424399

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitrobenzimidazol-1-yl)aniline?
The IUPAC name of 4-(5-nitrobenzimidazol-1-yl)aniline (CID 827644) is 4-(5-nitrobenzimidazol-1-yl)aniline.
What is the SMILES notation for 4-(5-nitrobenzimidazol-1-yl)aniline?
The canonical SMILES for 4-(5-nitrobenzimidazol-1-yl)aniline is Nc1ccc(-n2cnc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 4-(5-nitrobenzimidazol-1-yl)aniline?
The InChIKey is WMWFFUGLRGZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-9-1-3-10(4-2-9)16-8-15-12-7-11(17(18)19)5-6-13(12)16/h1-8H,14H2.
What are the key properties of 4-(5-nitrobenzimidazol-1-yl)aniline?
4-(5-nitrobenzimidazol-1-yl)aniline has a molecular weight of 254.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrobenzimidazol-1-yl)aniline is sourced from PubChem (CID 827644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).