N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide

C13H14N2O3 — CID 54513636

IUPACN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC=O)[C@H]1O
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)/t11-,12+/m0/s1
InChIKeyYKWHCEANORWQRW-NWDGAFQWSA-N
MW246.27 g/mol
LogP0.88
Rot. Bonds2

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

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide (PubChem CID 54513636) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
PubChem CID54513636
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC=O)[C@H]1O
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)/t11-,12+/m0/s1
InChIKeyYKWHCEANORWQRW-NWDGAFQWSA-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-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide?
The IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide (CID 54513636) is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide is CC1(C)Oc2ccc(C#N)cc2[C@H](NC=O)[C@H]1O.
What is the InChIKey of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide?
The InChIKey is YKWHCEANORWQRW-NWDGAFQWSA-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)/t11-,12+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide?
N-[(3R,4S)-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-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide is sourced from PubChem (CID 54513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).