3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile

C14H14N2O — CID 104524469

IUPAC3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile
SMILESC#CCNC1(C#N)c2ccccc2OCC1C
InChIInChI=1S/C14H14N2O/c1-3-8-16-14(10-15)11(2)9-17-13-7-5-4-6-12(13)14/h1,4-7,11,16H,8-9H2,2H3
InChIKeyYGBNHSNFZPLEGM-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.66
Rot. Bonds2

About 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile

3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524469) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524469
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile
SMILESC#CCNC1(C#N)c2ccccc2OCC1C
InChIInChI=1S/C14H14N2O/c1-3-8-16-14(10-15)11(2)9-17-13-7-5-4-6-12(13)14/h1,4-7,11,16H,8-9H2,2H3
InChIKeyYGBNHSNFZPLEGM-UHFFFAOYSA-N
XLogP1.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile (CID 104524469) is 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile is C#CCNC1(C#N)c2ccccc2OCC1C.
What is the InChIKey of 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is YGBNHSNFZPLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-8-16-14(10-15)11(2)9-17-13-7-5-4-6-12(13)14/h1,4-7,11,16H,8-9H2,2H3.
What are the key properties of 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile?
3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).