cyanomethyl naphthalene-1-carboxylate

C13H9NO2 — CID 2477503

IUPACcyanomethyl naphthalene-1-carboxylate
SMILESN#CCOC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H9NO2/c14-8-9-16-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,9H2
InChIKeyQZWMHUFLVQGHFQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.52
Rot. Bonds2

About cyanomethyl naphthalene-1-carboxylate

cyanomethyl naphthalene-1-carboxylate (PubChem CID 2477503) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is cyanomethyl naphthalene-1-carboxylate.

Molecular Properties

Compound Namecyanomethyl naphthalene-1-carboxylate
PubChem CID2477503
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Namecyanomethyl naphthalene-1-carboxylate
SMILESN#CCOC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H9NO2/c14-8-9-16-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,9H2
InChIKeyQZWMHUFLVQGHFQ-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyanomethyl 3-amino-2-fluorobenzoate
CID 130591263
bromo naphthalene-1-carboxylate
CID 68796403
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194

Frequently Asked Questions

What is the IUPAC name of cyanomethyl naphthalene-1-carboxylate?
The IUPAC name of cyanomethyl naphthalene-1-carboxylate (CID 2477503) is cyanomethyl naphthalene-1-carboxylate.
What is the SMILES notation for cyanomethyl naphthalene-1-carboxylate?
The canonical SMILES for cyanomethyl naphthalene-1-carboxylate is N#CCOC(=O)c1cccc2ccccc12.
What is the InChIKey of cyanomethyl naphthalene-1-carboxylate?
The InChIKey is QZWMHUFLVQGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c14-8-9-16-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,9H2.
What are the key properties of cyanomethyl naphthalene-1-carboxylate?
cyanomethyl naphthalene-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl naphthalene-1-carboxylate is sourced from PubChem (CID 2477503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).