N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine

C14H12N4O2 — CID 58577716

IUPACN-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O2/c1-17(10-6-8-11(9-7-10)18(19)20)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
InChIKeyDJPVPQDWARRVIF-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.24
Rot. Bonds3

About N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine

N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine (PubChem CID 58577716) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
PubChem CID58577716
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC NameN-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O2/c1-17(10-6-8-11(9-7-10)18(19)20)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
InChIKeyDJPVPQDWARRVIF-UHFFFAOYSA-N
XLogP3.24
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine (CID 58577716) is N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine is CN(c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine?
The InChIKey is DJPVPQDWARRVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-17(10-6-8-11(9-7-10)18(19)20)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16).
What are the key properties of N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine?
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine has a molecular weight of 268.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 58577716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).