6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C12H13ClN2O — CID 756820

IUPAC6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCc1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C12H13ClN2O/c1-7-10-6-16-12(2,3)4-8(10)9(5-14)11(13)15-7/h4,6H2,1-3H3
InChIKeyQWVWHHASPGMJMB-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.77
Rot. Bonds

About 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 756820) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID756820
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCc1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C12H13ClN2O/c1-7-10-6-16-12(2,3)4-8(10)9(5-14)11(13)15-7/h4,6H2,1-3H3
InChIKeyQWVWHHASPGMJMB-UHFFFAOYSA-N
XLogP2.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 3534004
CID 61658914
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CID 82606014
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CID 3100956
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CID 167037501
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CID 167037503
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CID 170925737
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CID 15658320
CID 15658320

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 756820) is 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is Cc1nc(Cl)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is QWVWHHASPGMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-7-10-6-16-12(2,3)4-8(10)9(5-14)11(13)15-7/h4,6H2,1-3H3.
What are the key properties of 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 756820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).