2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile

C15H16ClNO — CID 65009591

IUPAC2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
SMILESCOc1ccc(Cl)cc1C1(C#N)CC2(CCC2)C1
InChIInChI=1S/C15H16ClNO/c1-18-13-4-3-11(16)7-12(13)15(10-17)8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyGLBLYGXVHDRLMX-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.07
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile

2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile (PubChem CID 65009591) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
PubChem CID65009591
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
SMILESCOc1ccc(Cl)cc1C1(C#N)CC2(CCC2)C1
InChIInChI=1S/C15H16ClNO/c1-18-13-4-3-11(16)7-12(13)15(10-17)8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyGLBLYGXVHDRLMX-UHFFFAOYSA-N
XLogP4.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
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[2-(5-chloro-2-methoxyphenyl)spiro[3.5]nonan-2-yl]methanamine
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1-(2-methoxy-5-methylphenyl)cyclopropane-1-carbonitrile
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4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
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1-(5-chloro-2-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
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CID 142796154
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CID 64904393

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile (CID 65009591) is 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile is COc1ccc(Cl)cc1C1(C#N)CC2(CCC2)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile?
The InChIKey is GLBLYGXVHDRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-18-13-4-3-11(16)7-12(13)15(10-17)8-14(9-15)5-2-6-14/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile?
2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile has a molecular weight of 261.75 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 65009591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).