3-(4-nitrobenzimidazol-1-yl)aniline

C13H10N4O2 — CID 19426006

IUPAC3-(4-nitrobenzimidazol-1-yl)aniline
SMILESNc1cccc(-n2cnc3c([N+](=O)[O-])cccc32)c1
InChIInChI=1S/C13H10N4O2/c14-9-3-1-4-10(7-9)16-8-15-13-11(16)5-2-6-12(13)17(18)19/h1-8H,14H2
InChIKeyHVNNHTDVBGKIIA-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.52
Rot. Bonds2

About 3-(4-nitrobenzimidazol-1-yl)aniline

3-(4-nitrobenzimidazol-1-yl)aniline (PubChem CID 19426006) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-(4-nitrobenzimidazol-1-yl)aniline.

Molecular Properties

Compound Name3-(4-nitrobenzimidazol-1-yl)aniline
PubChem CID19426006
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-(4-nitrobenzimidazol-1-yl)aniline
SMILESNc1cccc(-n2cnc3c([N+](=O)[O-])cccc32)c1
InChIInChI=1S/C13H10N4O2/c14-9-3-1-4-10(7-9)16-8-15-13-11(16)5-2-6-12(13)17(18)19/h1-8H,14H2
InChIKeyHVNNHTDVBGKIIA-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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(4-nitrobenzimidazol-1-yl)aniline?
The IUPAC name of 3-(4-nitrobenzimidazol-1-yl)aniline (CID 19426006) is 3-(4-nitrobenzimidazol-1-yl)aniline.
What is the SMILES notation for 3-(4-nitrobenzimidazol-1-yl)aniline?
The canonical SMILES for 3-(4-nitrobenzimidazol-1-yl)aniline is Nc1cccc(-n2cnc3c([N+](=O)[O-])cccc32)c1.
What is the InChIKey of 3-(4-nitrobenzimidazol-1-yl)aniline?
The InChIKey is HVNNHTDVBGKIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-9-3-1-4-10(7-9)16-8-15-13-11(16)5-2-6-12(13)17(18)19/h1-8H,14H2.
What are the key properties of 3-(4-nitrobenzimidazol-1-yl)aniline?
3-(4-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 3-(4-nitrobenzimidazol-1-yl)aniline is sourced from PubChem (CID 19426006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).