(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile

C13H12N2O2 — CID 25208578

IUPAC(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
SMILESCC1(C)C/C(=C\C#N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O2/c1-13(2)8-9(5-6-14)11-7-10(15(16)17)3-4-12(11)13/h3-5,7H,8H2,1-2H3/b9-5+
InChIKeyOVQBWCYQZJINJQ-WEVVVXLNSA-N
MW228.25 g/mol
LogP3.18
Rot. Bonds1

About (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile

(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile (PubChem CID 25208578) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
PubChem CID25208578
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
SMILESCC1(C)C/C(=C\C#N)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O2/c1-13(2)8-9(5-6-14)11-7-10(15(16)17)3-4-12(11)13/h3-5,7H,8H2,1-2H3/b9-5+
InChIKeyOVQBWCYQZJINJQ-WEVVVXLNSA-N
XLogP3.18
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)acetonitrile
CID 57116290
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
(NE)-N-(2,2-dimethyl-6-nitro-3H-inden-1-ylidene)hydroxylamine
CID 142095043
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide
CID 123637340
2,6-dinitro-9H-fluorene
CID 3582885
2,3,3-trimethyl-6-nitroindole
CID 20553389
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
2,4,4-trimethyl-7-nitro-3H-isoquinolin-2-ium iodide
CID 15529752

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile (CID 25208578) is (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile is CC1(C)C/C(=C\C#N)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile?
The InChIKey is OVQBWCYQZJINJQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-13(2)8-9(5-6-14)11-7-10(15(16)17)3-4-12(11)13/h3-5,7H,8H2,1-2H3/b9-5+.
What are the key properties of (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile?
(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile has a molecular weight of 228.25 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile is sourced from PubChem (CID 25208578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).