1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole

C13H12N4O2 — CID 116619218

IUPAC1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
SMILESCn1cncc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N4O2/c1-15-9-14-7-12(15)8-16-5-4-10-6-11(17(18)19)2-3-13(10)16/h2-7,9H,8H2,1H3
InChIKeyQLAWDICGZMDFHJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.33
Rot. Bonds3

About 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole

1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole (PubChem CID 116619218) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
PubChem CID116619218
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
SMILESCn1cncc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N4O2/c1-15-9-14-7-12(15)8-16-5-4-10-6-11(17(18)19)2-3-13(10)16/h2-7,9H,8H2,1H3
InChIKeyQLAWDICGZMDFHJ-UHFFFAOYSA-N
XLogP2.33
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
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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Related Compounds

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-nitroindole
CID 116619134
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
CID 116619186
6-bromo-1-[(3-methylimidazol-4-yl)methyl]indole
CID 116621978
N-methyl-1-[1-[(3-methylimidazol-4-yl)methyl]indol-6-yl]methanamine
CID 102916641
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole (CID 116619218) is 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole is Cn1cncc1Cn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole?
The InChIKey is QLAWDICGZMDFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-15-9-14-7-12(15)8-16-5-4-10-6-11(17(18)19)2-3-13(10)16/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole?
1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole has a molecular weight of 256.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole is sourced from PubChem (CID 116619218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).