6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine

C10H10N4O2 — CID 66993262

IUPAC6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine
SMILESC=CCNc1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C10H10N4O2/c1-2-3-11-8-4-7(14(15)16)5-9-10(8)13-6-12-9/h2,4-6,11H,1,3H2,(H,12,13)
InChIKeyGQTJJDTVEUWWRW-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.07
Rot. Bonds4

About 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine

6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine (PubChem CID 66993262) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine
PubChem CID66993262
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine
SMILESC=CCNc1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C10H10N4O2/c1-2-3-11-8-4-7(14(15)16)5-9-10(8)13-6-12-9/h2,4-6,11H,1,3H2,(H,12,13)
InChIKeyGQTJJDTVEUWWRW-UHFFFAOYSA-N
XLogP2.07
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine?
The IUPAC name of 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine (CID 66993262) is 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine.
What is the SMILES notation for 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine?
The canonical SMILES for 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine is C=CCNc1cc([N+](=O)[O-])cc2[nH]cnc12.
What is the InChIKey of 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine?
The InChIKey is GQTJJDTVEUWWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-3-11-8-4-7(14(15)16)5-9-10(8)13-6-12-9/h2,4-6,11H,1,3H2,(H,12,13).
What are the key properties of 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine?
6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine has a molecular weight of 218.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-prop-2-enyl-1H-benzimidazol-4-amine is sourced from PubChem (CID 66993262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).