(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile

C13H8N2O — CID 172525597

IUPAC(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+
InChIKeyULOWKXJCIBXLDA-VAWYXSNFSA-N
MW208.22 g/mol
LogP2.74
Rot. Bonds

About (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile

(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile (PubChem CID 172525597) has the molecular formula C13H8N2O and a molecular weight of 208.22 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
PubChem CID172525597
Molecular FormulaC13H8N2O
Molecular Weight208.22 g/mol
Exact Mass208.06
IUPAC Name(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+
InChIKeyULOWKXJCIBXLDA-VAWYXSNFSA-N
XLogP2.74
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile (CID 172525597) is (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1\CC(=O)c2ccc(C)cc21.
What is the InChIKey of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
The InChIKey is ULOWKXJCIBXLDA-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H8N2O/c1-8-3-4-9-10(5-8)11(6-13(9)16)12(7-14)15-2/h3-5H,6H2,1H3/b12-11+.
What are the key properties of (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile?
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile has a molecular weight of 208.22 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile is sourced from PubChem (CID 172525597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).