2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile

C11H9N3O2 — CID 143201146

IUPAC2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
SMILESCc1ccc2[nH]cc(CC#N)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O2/c1-7-2-3-9-10(11(7)14(15)16)8(4-5-12)6-13-9/h2-3,6,13H,4H2,1H3
InChIKeyDQFQUXLOOXWCAO-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.45
Rot. Bonds2

About 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile

2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile (PubChem CID 143201146) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
PubChem CID143201146
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
SMILESCc1ccc2[nH]cc(CC#N)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O2/c1-7-2-3-9-10(11(7)14(15)16)8(4-5-12)6-13-9/h2-3,6,13H,4H2,1H3
InChIKeyDQFQUXLOOXWCAO-UHFFFAOYSA-N
XLogP2.45
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-(4,5-dichloro-1H-indol-3-yl)acetonitrile
CID 84789914
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
2-(4-bromo-7-methyl-1H-indol-3-yl)acetonitrile
CID 130049663
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2-(4-bromo-1H-indol-3-yl)acetonitrile
CID 11020839
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(4-propan-2-yloxy-1H-indol-3-yl)acetonitrile
CID 115563251
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
2-(4-chloro-6-methyl-1H-indol-3-yl)acetonitrile
CID 142964146
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile (CID 143201146) is 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile is Cc1ccc2[nH]cc(CC#N)c2c1[N+](=O)[O-].
What is the InChIKey of 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile?
The InChIKey is DQFQUXLOOXWCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-7-2-3-9-10(11(7)14(15)16)8(4-5-12)6-13-9/h2-3,6,13H,4H2,1H3.
What are the key properties of 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile?
2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile has a molecular weight of 215.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 143201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).