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

C13H13N3O2 — CID 57426221

IUPAC2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile
SMILESCC(C)c1[nH]c2cccc([N+](=O)[O-])c2c1CC#N
InChIInChI=1S/C13H13N3O2/c1-8(2)13-9(6-7-14)12-10(15-13)4-3-5-11(12)16(17)18/h3-5,8,15H,6H2,1-2H3
InChIKeyMIKWCNDMUQYGQQ-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.27
Rot. Bonds3

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

2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile (PubChem CID 57426221) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile
PubChem CID57426221
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile
SMILESCC(C)c1[nH]c2cccc([N+](=O)[O-])c2c1CC#N
InChIInChI=1S/C13H13N3O2/c1-8(2)13-9(6-7-14)12-10(15-13)4-3-5-11(12)16(17)18/h3-5,8,15H,6H2,1-2H3
InChIKeyMIKWCNDMUQYGQQ-UHFFFAOYSA-N
XLogP3.27
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.27
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

N,N-dimethyl-1-(2-methyl-4-nitro-1H-indol-3-yl)methanamine
CID 68689213
CID 160738129
CID 160738129
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 70119892
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
5-nitro-3-propyl-1H-quinazoline-2,4-dione
CID 125491506
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
acetonitrile;1,2-dinitrobenzene
CID 174895848
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
[3-(cyanomethyl)-4-nitroindol-1-yl] acetate
CID 68570837

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile (CID 57426221) is 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile is CC(C)c1[nH]c2cccc([N+](=O)[O-])c2c1CC#N.
What is the InChIKey of 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile?
The InChIKey is MIKWCNDMUQYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8(2)13-9(6-7-14)12-10(15-13)4-3-5-11(12)16(17)18/h3-5,8,15H,6H2,1-2H3.
What are the key properties of 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile?
2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 57426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).