methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate

C13H12ClNO2 — CID 139467780

IUPACmethyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCc2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO2/c1-17-12(16)13(8-15)6-2-3-9-7-10(14)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyGCUSESKTOXHAPQ-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.61
Rot. Bonds1

About methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate

methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 139467780) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID139467780
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Namemethyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCc2cc(Cl)ccc21
InChIInChI=1S/C13H12ClNO2/c1-17-12(16)13(8-15)6-2-3-9-7-10(14)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
InChIKeyGCUSESKTOXHAPQ-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
bis(carbon dioxide);[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanol;[(1S)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 161269898
6-chloro-1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 105483573
tert-butyl N-(7-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl)carbamate
CID 122463522
methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate
CID 134969244
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
methyl 7-chloro-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193461
methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate
CID 139467401
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate
CID 131526407
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 139467780) is methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)C1(C#N)CCCc2cc(Cl)ccc21.
What is the InChIKey of methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is GCUSESKTOXHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-17-12(16)13(8-15)6-2-3-9-7-10(14)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate?
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 249.70 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 139467780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).