4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile

C13H13N2O- — CID 134832163

IUPAC4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile
SMILES[H]/[C-]=C1\COc2ccccc2C1(C#N)N(C)C
InChIInChI=1S/C13H13N2O/c1-10-8-16-12-7-5-4-6-11(12)13(10,9-14)15(2)3/h1,4-7H,8H2,2-3H3/q-1
InChIKeySIZUJIGRJYRWSH-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.72
Rot. Bonds1

About 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile

4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile (PubChem CID 134832163) has the molecular formula C13H13N2O- and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile
PubChem CID134832163
Molecular FormulaC13H13N2O-
Molecular Weight213.26 g/mol
Exact Mass213.10
IUPAC Name4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile
SMILES[H]/[C-]=C1\COc2ccccc2C1(C#N)N(C)C
InChIInChI=1S/C13H13N2O/c1-10-8-16-12-7-5-4-6-11(12)13(10,9-14)15(2)3/h1,4-7H,8H2,2-3H3/q-1
InChIKeySIZUJIGRJYRWSH-UHFFFAOYSA-N
XLogP1.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile?
The IUPAC name of 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile (CID 134832163) is 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile is [H]/[C-]=C1\COc2ccccc2C1(C#N)N(C)C.
What is the InChIKey of 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile?
The InChIKey is SIZUJIGRJYRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O/c1-10-8-16-12-7-5-4-6-11(12)13(10,9-14)15(2)3/h1,4-7H,8H2,2-3H3/q-1.
What are the key properties of 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile?
4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-methanidylidenechromene-4-carbonitrile is sourced from PubChem (CID 134832163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).