methyl 1-isocyanatonaphthalene-2-carboxylate

C13H9NO3 — CID 169355286

IUPACmethyl 1-isocyanatonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1N=C=O
InChIInChI=1S/C13H9NO3/c1-17-13(16)11-7-6-9-4-2-3-5-10(9)12(11)14-8-15/h2-7H,1H3
InChIKeyWFAXUSRMKWBQMV-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.59
Rot. Bonds2

About methyl 1-isocyanatonaphthalene-2-carboxylate

methyl 1-isocyanatonaphthalene-2-carboxylate (PubChem CID 169355286) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 1-isocyanatonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-isocyanatonaphthalene-2-carboxylate
PubChem CID169355286
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Namemethyl 1-isocyanatonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1N=C=O
InChIInChI=1S/C13H9NO3/c1-17-13(16)11-7-6-9-4-2-3-5-10(9)12(11)14-8-15/h2-7H,1H3
InChIKeyWFAXUSRMKWBQMV-UHFFFAOYSA-N
XLogP2.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
(2-methoxycarbonylnaphthalen-1-yl)boronic acid
CID 155682723
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
methyl 2-(4-isocyanatophenyl)quinoline-4-carboxylate
CID 169352943
methyl 1-pent-4-en-2-yloxynaphthalene-2-carboxylate
CID 118307158
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
methyl 1-[[1-[2-[(2-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-2-carboxylate
CID 177253516
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962

Frequently Asked Questions

What is the IUPAC name of methyl 1-isocyanatonaphthalene-2-carboxylate?
The IUPAC name of methyl 1-isocyanatonaphthalene-2-carboxylate (CID 169355286) is methyl 1-isocyanatonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-isocyanatonaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-isocyanatonaphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1N=C=O.
What is the InChIKey of methyl 1-isocyanatonaphthalene-2-carboxylate?
The InChIKey is WFAXUSRMKWBQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-17-13(16)11-7-6-9-4-2-3-5-10(9)12(11)14-8-15/h2-7H,1H3.
What are the key properties of methyl 1-isocyanatonaphthalene-2-carboxylate?
methyl 1-isocyanatonaphthalene-2-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-isocyanatonaphthalene-2-carboxylate is sourced from PubChem (CID 169355286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).