N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide

C13H14N2O3 — CID 15634848

IUPACN-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O
InChIInChI=1S/C13H14N2O3/c1-13(2)12(17)11(15-7-16)9-5-8(6-14)3-4-10(9)18-13/h3-5,7,11-12,17H,1-2H3,(H,15,16)
InChIKeyYKWHCEANORWQRW-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.88
Rot. Bonds2

About N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide

N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide (PubChem CID 15634848) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide.

Molecular Properties

Compound NameN-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
PubChem CID15634848
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O
InChIInChI=1S/C13H14N2O3/c1-13(2)12(17)11(15-7-16)9-5-8(6-14)3-4-10(9)18-13/h3-5,7,11-12,17H,1-2H3,(H,15,16)
InChIKeyYKWHCEANORWQRW-UHFFFAOYSA-N
XLogP0.88
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide?
The IUPAC name of N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide (CID 15634848) is N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide.
What is the SMILES notation for N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide?
The canonical SMILES for N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide is CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O.
What is the InChIKey of N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide?
The InChIKey is YKWHCEANORWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2)12(17)11(15-7-16)9-5-8(6-14)3-4-10(9)18-13/h3-5,7,11-12,17H,1-2H3,(H,15,16).
What are the key properties of N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide?
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide has a molecular weight of 246.27 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide is sourced from PubChem (CID 15634848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).