4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile

C13H14ClNO3 — CID 10706967

IUPAC4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESCC1(C)OC[C@H](COc2cc(Cl)ccc2C#N)O1
InChIInChI=1S/C13H14ClNO3/c1-13(2)17-8-11(18-13)7-16-12-5-10(14)4-3-9(12)6-15/h3-5,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyAFMHRXMRPOPMGE-NSHDSACASA-N
MW267.71 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile

4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile (PubChem CID 10706967) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile
PubChem CID10706967
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESCC1(C)OC[C@H](COc2cc(Cl)ccc2C#N)O1
InChIInChI=1S/C13H14ClNO3/c1-13(2)17-8-11(18-13)7-16-12-5-10(14)4-3-9(12)6-15/h3-5,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyAFMHRXMRPOPMGE-NSHDSACASA-N
XLogP2.74
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
3,6-dichloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridazine
CID 87485818
4-chloro-2-ethoxybenzonitrile
CID 22721189
6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 67361716
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815
4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
CID 178075892
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4,6-dichloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine;ethane
CID 156832181
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,3-dimethylpyridine
CID 91060133
4-[(2-tert-butyl-4-methylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 68913818
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile (CID 10706967) is 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile is CC1(C)OC[C@H](COc2cc(Cl)ccc2C#N)O1.
What is the InChIKey of 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile?
The InChIKey is AFMHRXMRPOPMGE-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2)17-8-11(18-13)7-16-12-5-10(14)4-3-9(12)6-15/h3-5,11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile?
4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile has a molecular weight of 267.71 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 10706967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).