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

C12H12N2O2 — CID 5286025

IUPAC1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
SMILESC/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-9(14(15)16)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-8H,1-2H3/b9-7+
InChIKeyGRJZAZKUTCLORK-VQHVLOKHSA-N
MW216.24 g/mol
LogP2.82
Rot. Bonds2

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

1-methyl-3-[(E)-2-nitroprop-1-enyl]indole (PubChem CID 5286025) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole.

Molecular Properties

Compound Name1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
PubChem CID5286025
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
SMILESC/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-9(14(15)16)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-8H,1-2H3/b9-7+
InChIKeyGRJZAZKUTCLORK-VQHVLOKHSA-N
XLogP2.82
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
CID 2207895
1-methyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]indole
CID 130328005
1-[(2,5-dimethylphenyl)methyl]-3-[(E)-2-nitroprop-1-enyl]indole
CID 18997331
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
CID 107236547
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
CID 58652160
CID 58652160
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
CID 138454450
(Z)-4-(1-benzylindol-3-yl)-3-nitrobut-3-en-2-one
CID 6048617
1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
CID 23476824

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole?
The IUPAC name of 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole (CID 5286025) is 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole.
What is the SMILES notation for 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole?
The canonical SMILES for 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole is C/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole?
The InChIKey is GRJZAZKUTCLORK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9(14(15)16)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-8H,1-2H3/b9-7+.
What are the key properties of 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole?
1-methyl-3-[(E)-2-nitroprop-1-enyl]indole has a molecular weight of 216.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-2-nitroprop-1-enyl]indole is sourced from PubChem (CID 5286025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).