(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile

C14H15NO — CID 70237051

IUPAC(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)/C(=C\C#N)C(C)(C)C2
InChIInChI=1S/C14H15NO/c1-14(2)9-10-4-5-11(16-3)8-12(10)13(14)6-7-15/h4-6,8H,9H2,1-3H3/b13-6+
InChIKeyMPGZEWHQLXPXAK-AWNIVKPZSA-N
MW213.28 g/mol
LogP3.18
Rot. Bonds1

About (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile

(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile (PubChem CID 70237051) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile
PubChem CID70237051
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)/C(=C\C#N)C(C)(C)C2
InChIInChI=1S/C14H15NO/c1-14(2)9-10-4-5-11(16-3)8-12(10)13(14)6-7-15/h4-6,8H,9H2,1-3H3/b13-6+
InChIKeyMPGZEWHQLXPXAK-AWNIVKPZSA-N
XLogP3.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile (CID 70237051) is (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile is COc1ccc2c(c1)/C(=C\C#N)C(C)(C)C2.
What is the InChIKey of (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile?
The InChIKey is MPGZEWHQLXPXAK-AWNIVKPZSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(2)9-10-4-5-11(16-3)8-12(10)13(14)6-7-15/h4-6,8H,9H2,1-3H3/b13-6+.
What are the key properties of (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile?
(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile is sourced from PubChem (CID 70237051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).