methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate

C19H15ClN2O2 — CID 102058443

IUPACmethyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccccc2)C1
InChIInChI=1S/C19H15ClN2O2/c1-24-18(23)15-10-19(11-21,12-5-3-2-4-6-12)16-9-13(20)7-8-14(16)17(15)22/h2-9H,10,22H2,1H3
InChIKeyLKZAHXSLJHLZJG-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.40
Rot. Bonds2

About methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate

methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate (PubChem CID 102058443) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate
PubChem CID102058443
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Namemethyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccccc2)C1
InChIInChI=1S/C19H15ClN2O2/c1-24-18(23)15-10-19(11-21,12-5-3-2-4-6-12)16-9-13(20)7-8-14(16)17(15)22/h2-9H,10,22H2,1H3
InChIKeyLKZAHXSLJHLZJG-UHFFFAOYSA-N
XLogP3.40
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate
CID 102058440
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823
methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
CID 3699409
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
CID 629949
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-3-(4-chlorophenyl)propanoate
CID 160828630
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
CID 54723115
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-chloro-9-(hydroxymethyl)fluorene-9-carbonitrile
CID 154116383
methyl 5-amino-9b-phenyl-1,2-dihydrocyclopenta[c]isoquinoline-3-carboxylate
CID 14737104
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
CID 156849693

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate?
The IUPAC name of methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate (CID 102058443) is methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate is COC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccccc2)C1.
What is the InChIKey of methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate?
The InChIKey is LKZAHXSLJHLZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-24-18(23)15-10-19(11-21,12-5-3-2-4-6-12)16-9-13(20)7-8-14(16)17(15)22/h2-9H,10,22H2,1H3.
What are the key properties of methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate?
methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate is sourced from PubChem (CID 102058443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).