methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate

C16H11ClN2O2 — CID 164575604

IUPACmethyl 3-(4-chlorophenyl)cinnoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)nnc2ccccc12
InChIInChI=1S/C16H11ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)18-19-15(14)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKeyLKEGIPUSHJMELJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.74
Rot. Bonds2

About methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate

methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate (PubChem CID 164575604) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)cinnoline-4-carboxylate
PubChem CID164575604
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Namemethyl 3-(4-chlorophenyl)cinnoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)nnc2ccccc12
InChIInChI=1S/C16H11ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)18-19-15(14)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKeyLKEGIPUSHJMELJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-hydroxyphenyl)cinnoline-4-carboxylate
CID 164575605
N-(5-chloro-2-methylphenyl)-3-phenylcinnoline-4-carboxamide
CID 46288093
N-(4-chloro-2-methylphenyl)-3-phenylcinnoline-4-carboxamide
CID 46288080
methyl acridine-9-carboxylate
CID 21211
methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
CID 131843858
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methylphenyl)cinnoline-4-carboxamide
CID 46287876
3-(4-fluorophenyl)cinnoline-4-carboxylic acid
CID 125493041
N-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)cinnoline-4-carboxamide
CID 46287953
methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4607107
N-cyclohexyl-3-(4-methylphenyl)cinnoline-4-carboxamide
CID 46287873
3-(4-chlorophenyl)cinnoline-4-carbonitrile
CID 11010899
methyl 1-methyl-3-phenylisoquinoline-4-carboxylate
CID 138972318

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate (CID 164575604) is methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)nnc2ccccc12.
What is the InChIKey of methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate?
The InChIKey is LKEGIPUSHJMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-21-16(20)14-12-4-2-3-5-13(12)18-19-15(14)10-6-8-11(17)9-7-10/h2-9H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate?
methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)cinnoline-4-carboxylate is sourced from PubChem (CID 164575604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).