3-cyanatonaphthalene-1-carboxylic acid

C12H7NO3 — CID 139949432

IUPAC3-cyanatonaphthalene-1-carboxylic acid
SMILESN#COc1cc(C(=O)O)c2ccccc2c1
InChIInChI=1S/C12H7NO3/c13-7-16-9-5-8-3-1-2-4-10(8)11(6-9)12(14)15/h1-6H,(H,14,15)
InChIKeyHAJKRKNJXZFHPM-UHFFFAOYSA-N
MW213.19 g/mol
LogP2.40
Rot. Bonds2

About 3-cyanatonaphthalene-1-carboxylic acid

3-cyanatonaphthalene-1-carboxylic acid (PubChem CID 139949432) has the molecular formula C12H7NO3 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-cyanatonaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-cyanatonaphthalene-1-carboxylic acid
PubChem CID139949432
Molecular FormulaC12H7NO3
Molecular Weight213.19 g/mol
Exact Mass213.04
IUPAC Name3-cyanatonaphthalene-1-carboxylic acid
SMILESN#COc1cc(C(=O)O)c2ccccc2c1
InChIInChI=1S/C12H7NO3/c13-7-16-9-5-8-3-1-2-4-10(8)11(6-9)12(14)15/h1-6H,(H,14,15)
InChIKeyHAJKRKNJXZFHPM-UHFFFAOYSA-N
XLogP2.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-cyanatophthalic acid
CID 139964459
5-cyanatonaphthalene-1-carboxylic acid
CID 139949413
5-cyanatonaphthalene-2-carboxylic acid
CID 139949394
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-cyanato-3-(4-cyanatophenyl)benzoic acid
CID 175477668
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
(3-methoxynaphthalen-1-yl)-(4-phenylphenyl)methanone
CID 169324752
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
3-cyanatonaphthalene-2,6-dicarboxylic acid
CID 139964467

Frequently Asked Questions

What is the IUPAC name of 3-cyanatonaphthalene-1-carboxylic acid?
The IUPAC name of 3-cyanatonaphthalene-1-carboxylic acid (CID 139949432) is 3-cyanatonaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-cyanatonaphthalene-1-carboxylic acid?
The canonical SMILES for 3-cyanatonaphthalene-1-carboxylic acid is N#COc1cc(C(=O)O)c2ccccc2c1.
What is the InChIKey of 3-cyanatonaphthalene-1-carboxylic acid?
The InChIKey is HAJKRKNJXZFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3/c13-7-16-9-5-8-3-1-2-4-10(8)11(6-9)12(14)15/h1-6H,(H,14,15).
What are the key properties of 3-cyanatonaphthalene-1-carboxylic acid?
3-cyanatonaphthalene-1-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanatonaphthalene-1-carboxylic acid is sourced from PubChem (CID 139949432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).