1-(2-methylprop-2-enyl)-7-nitroindole

C12H12N2O2 — CID 114936103

IUPAC1-(2-methylprop-2-enyl)-7-nitroindole
SMILESC=C(C)Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O2/c1-9(2)8-13-7-6-10-4-3-5-11(12(10)13)14(15)16/h3-7H,1,8H2,2H3
InChIKeyMHCALUSUIIDMLR-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.13
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-7-nitroindole

1-(2-methylprop-2-enyl)-7-nitroindole (PubChem CID 114936103) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-7-nitroindole.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-7-nitroindole
PubChem CID114936103
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(2-methylprop-2-enyl)-7-nitroindole
SMILESC=C(C)Cn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N2O2/c1-9(2)8-13-7-6-10-4-3-5-11(12(10)13)14(15)16/h3-7H,1,8H2,2H3
InChIKeyMHCALUSUIIDMLR-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

(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-but-3-enyl-7-nitroindole
CID 114936238
7-chloro-1-(2-methylprop-2-enyl)indole
CID 103474876
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-7-nitroindole?
The IUPAC name of 1-(2-methylprop-2-enyl)-7-nitroindole (CID 114936103) is 1-(2-methylprop-2-enyl)-7-nitroindole.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-7-nitroindole?
The canonical SMILES for 1-(2-methylprop-2-enyl)-7-nitroindole is C=C(C)Cn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-7-nitroindole?
The InChIKey is MHCALUSUIIDMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(2)8-13-7-6-10-4-3-5-11(12(10)13)14(15)16/h3-7H,1,8H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-7-nitroindole?
1-(2-methylprop-2-enyl)-7-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)-7-nitroindole is sourced from PubChem (CID 114936103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).