6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C14H17ClN2O — CID 3534004

IUPAC6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C14H17ClN2O/c1-8(2)12-11-7-18-14(3,4)5-9(11)10(6-16)13(15)17-12/h8H,5,7H2,1-4H3
InChIKeyNFFYKIQDOBATMV-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.58
Rot. Bonds1

About 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 3534004) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID3534004
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C14H17ClN2O/c1-8(2)12-11-7-18-14(3,4)5-9(11)10(6-16)13(15)17-12/h8H,5,7H2,1-4H3
InChIKeyNFFYKIQDOBATMV-UHFFFAOYSA-N
XLogP3.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.58
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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Launch Full Analysis

Related Compounds

2-Chloro-7-ethyl-7-methyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 4267450
2-Chloro-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 817267
2-chloro-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 3792453
2-Chloro-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 3824285
2-chloro-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 61658914
8-butyl-6-chloro-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 3100956
4-Bromo-3-chloro-2-fluoro-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine
CID 167037501
3-Chloro-2-fluoro-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine
CID 167037503
(4-Chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
CID 170925737
6-chloro-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 756820
6-Amino-8-butyl-3,3-dimethyl-3,4-dihydro-1h-pyrano[3,4-c]pyridine-5-carbonitrile
CID 71825856
6-Chloro-8-(trifluoromethyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 97617079

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 3534004) is 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is NFFYKIQDOBATMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-8(2)12-11-7-18-14(3,4)5-9(11)10(6-16)13(15)17-12/h8H,5,7H2,1-4H3.
What are the key properties of 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 3534004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).