4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine

C10H12N4O2 — CID 10727632

IUPAC4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
SMILESCC(C)Nc1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H12N4O2/c1-6(2)11-10-12-7-4-3-5-8(14(15)16)9(7)13-10/h3-6H,1-2H3,(H2,11,12,13)
InChIKeyJQSQZJOEJDZDJM-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.29
Rot. Bonds3

About 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine

4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine (PubChem CID 10727632) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
PubChem CID10727632
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
SMILESCC(C)Nc1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C10H12N4O2/c1-6(2)11-10-12-7-4-3-5-8(14(15)16)9(7)13-10/h3-6H,1-2H3,(H2,11,12,13)
InChIKeyJQSQZJOEJDZDJM-UHFFFAOYSA-N
XLogP2.29
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
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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Related Compounds

N-methyl-4-nitro-1H-benzimidazol-2-amine
CID 45077987
1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
CID 102320536
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
2-ethenyl-4-nitro-1H-benzimidazole
CID 11127049
2-ethylsulfonyl-4-nitro-1H-benzimidazole
CID 76845867
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
2-(2-methoxyphenyl)-4-nitro-1H-benzimidazole
CID 59843298
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
6-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 81138782
N-(2-chlorophenyl)-3-(4-nitro-1H-benzimidazol-2-yl)benzenesulfonamide
CID 142088863

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine?
The IUPAC name of 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine (CID 10727632) is 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine?
The canonical SMILES for 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine is CC(C)Nc1nc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine?
The InChIKey is JQSQZJOEJDZDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-6(2)11-10-12-7-4-3-5-8(14(15)16)9(7)13-10/h3-6H,1-2H3,(H2,11,12,13).
What are the key properties of 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine?
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine has a molecular weight of 220.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine is sourced from PubChem (CID 10727632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).