7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile

C19H12N2O2 — CID 10828058

IUPAC7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(OCc3ccccc3)cc(N=C=O)cc2c1
InChIInChI=1S/C19H12N2O2/c20-11-15-6-7-18-16(8-15)9-17(21-13-22)10-19(18)23-12-14-4-2-1-3-5-14/h1-10H,12H2
InChIKeyCGPIXUCDBLFNDJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.26
Rot. Bonds4

About 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile

7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile (PubChem CID 10828058) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile
PubChem CID10828058
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(OCc3ccccc3)cc(N=C=O)cc2c1
InChIInChI=1S/C19H12N2O2/c20-11-15-6-7-18-16(8-15)9-17(21-13-22)10-19(18)23-12-14-4-2-1-3-5-14/h1-10H,12H2
InChIKeyCGPIXUCDBLFNDJ-UHFFFAOYSA-N
XLogP4.26
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.26
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

3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
1-isocyanato-3-(phenoxymethyl)benzene
CID 18525913
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857
1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
CID 169354799
3-(4-chloro-6-phenylpyrimidin-2-yl)oxy-4-phenylmethoxybenzonitrile
CID 22618150
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
4-azido-2-phenylmethoxybenzonitrile
CID 150250113
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214

Frequently Asked Questions

What is the IUPAC name of 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile?
The IUPAC name of 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile (CID 10828058) is 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile is N#Cc1ccc2c(OCc3ccccc3)cc(N=C=O)cc2c1.
What is the InChIKey of 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile?
The InChIKey is CGPIXUCDBLFNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c20-11-15-6-7-18-16(8-15)9-17(21-13-22)10-19(18)23-12-14-4-2-1-3-5-14/h1-10H,12H2.
What are the key properties of 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile?
7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 10828058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).