3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile

C19H17N3O3 — CID 19373583

IUPAC3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2c(=O)[nH]c3ccccc32)C1O
InChIInChI=1S/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)
InChIKeySTLDVTNEXNAGBC-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.32
Rot. Bonds1

About 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 19373583) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID19373583
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2c(=O)[nH]c3ccccc32)C1O
InChIInChI=1S/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)
InChIKeySTLDVTNEXNAGBC-UHFFFAOYSA-N
XLogP2.32
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 19373583) is 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2c(=O)[nH]c3ccccc32)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is STLDVTNEXNAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24).
What are the key properties of 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 19373583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).