3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole

C12H12N2O2 — CID 10353261

IUPAC3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole
SMILESC/C(=C\c1[nH]c2ccccc2c1C)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-8(14(15)16)7-12-9(2)10-5-3-4-6-11(10)13-12/h3-7,13H,1-2H3/b8-7+
InChIKeyRKMTYLVEJBEIMY-BQYQJAHWSA-N
MW216.24 g/mol
LogP3.11
Rot. Bonds2

About 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole

3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole (PubChem CID 10353261) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole
PubChem CID10353261
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole
SMILESC/C(=C\c1[nH]c2ccccc2c1C)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-8(14(15)16)7-12-9(2)10-5-3-4-6-11(10)13-12/h3-7,13H,1-2H3/b8-7+
InChIKeyRKMTYLVEJBEIMY-BQYQJAHWSA-N
XLogP3.11
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole?
The IUPAC name of 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole (CID 10353261) is 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole.
What is the SMILES notation for 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole?
The canonical SMILES for 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole is C/C(=C\c1[nH]c2ccccc2c1C)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole?
The InChIKey is RKMTYLVEJBEIMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8(14(15)16)7-12-9(2)10-5-3-4-6-11(10)13-12/h3-7,13H,1-2H3/b8-7+.
What are the key properties of 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole?
3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole has a molecular weight of 216.24 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-nitroprop-1-enyl]-1H-indole is sourced from PubChem (CID 10353261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).