methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate

C15H11NO3 — CID 146356427

IUPACmethyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)CC#N)ccc2c1
InChIInChI=1S/C15H11NO3/c1-19-15(18)13-5-3-10-8-12(14(17)6-7-16)4-2-11(10)9-13/h2-5,8-9H,6H2,1H3
InChIKeyRIXQCGXCAFXBCA-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.72
Rot. Bonds3

About methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate

methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate (PubChem CID 146356427) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
PubChem CID146356427
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)CC#N)ccc2c1
InChIInChI=1S/C15H11NO3/c1-19-15(18)13-5-3-10-8-12(14(17)6-7-16)4-2-11(10)9-13/h2-5,8-9H,6H2,1H3
InChIKeyRIXQCGXCAFXBCA-UHFFFAOYSA-N
XLogP2.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
CID 143895262
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729
3-(2-bromo-6-methyl-4-pyridinyl)-3-oxopropanenitrile;methyl 2-bromo-6-methylpyridine-4-carboxylate
CID 159668255
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate (CID 146356427) is methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate is COC(=O)c1ccc2cc(C(=O)CC#N)ccc2c1.
What is the InChIKey of methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate?
The InChIKey is RIXQCGXCAFXBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-19-15(18)13-5-3-10-8-12(14(17)6-7-16)4-2-11(10)9-13/h2-5,8-9H,6H2,1H3.
What are the key properties of methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate?
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate is sourced from PubChem (CID 146356427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).