1-(2-methylprop-2-enyl)-5-nitroindole

C12H12N2O2 — CID 116619158

IUPAC1-(2-methylprop-2-enyl)-5-nitroindole
SMILESC=C(C)Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O2/c1-9(2)8-13-6-5-10-7-11(14(15)16)3-4-12(10)13/h3-7H,1,8H2,2H3
InChIKeyNCAOPLAJPFHLMS-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.13
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-5-nitroindole

1-(2-methylprop-2-enyl)-5-nitroindole (PubChem CID 116619158) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-nitroindole.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-nitroindole
PubChem CID116619158
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(2-methylprop-2-enyl)-5-nitroindole
SMILESC=C(C)Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O2/c1-9(2)8-13-6-5-10-7-11(14(15)16)3-4-12(10)13/h3-7H,1,8H2,2H3
InChIKeyNCAOPLAJPFHLMS-UHFFFAOYSA-N
XLogP3.13
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
N-cycloheptyl-N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 51127177
(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
CID 94820065
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-nitroindole?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-nitroindole (CID 116619158) is 1-(2-methylprop-2-enyl)-5-nitroindole.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-nitroindole?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-nitroindole is C=C(C)Cn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-nitroindole?
The InChIKey is NCAOPLAJPFHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(2)8-13-6-5-10-7-11(14(15)16)3-4-12(10)13/h3-7H,1,8H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-5-nitroindole?
1-(2-methylprop-2-enyl)-5-nitroindole has a molecular weight of 216.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-5-nitroindole is sourced from PubChem (CID 116619158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).