N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide

C12H14N4O3 — CID 1248032

IUPACN-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H14N4O3/c1-8(17)13-6-5-12-14-10-7-9(16(18)19)3-4-11(10)15(12)2/h3-4,7H,5-6H2,1-2H3,(H,13,17)
InChIKeyJQMGZLGOGZRJNO-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.16
Rot. Bonds4

About N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide

N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide (PubChem CID 1248032) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
PubChem CID1248032
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
SMILESCC(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H14N4O3/c1-8(17)13-6-5-12-14-10-7-9(16(18)19)3-4-11(10)15(12)2/h3-4,7H,5-6H2,1-2H3,(H,13,17)
InChIKeyJQMGZLGOGZRJNO-UHFFFAOYSA-N
XLogP1.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide (CID 1248032) is N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide is CC(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide?
The InChIKey is JQMGZLGOGZRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(17)13-6-5-12-14-10-7-9(16(18)19)3-4-11(10)15(12)2/h3-4,7H,5-6H2,1-2H3,(H,13,17).
What are the key properties of N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide?
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide has a molecular weight of 262.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 1248032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).