1-carbamoyl-2H-acenaphthylene-1-carboxylic acid

C14H11NO3 — CID 174394405

IUPAC1-carbamoyl-2H-acenaphthylene-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)Cc2cccc3cccc1c23
InChIInChI=1S/C14H11NO3/c15-12(16)14(13(17)18)7-9-5-1-3-8-4-2-6-10(14)11(8)9/h1-6H,7H2,(H2,15,16)(H,17,18)
InChIKeyVNTOQQWSJJDONP-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.20
Rot. Bonds2

About 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid

1-carbamoyl-2H-acenaphthylene-1-carboxylic acid (PubChem CID 174394405) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2H-acenaphthylene-1-carboxylic acid
PubChem CID174394405
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name1-carbamoyl-2H-acenaphthylene-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)Cc2cccc3cccc1c23
InChIInChI=1S/C14H11NO3/c15-12(16)14(13(17)18)7-9-5-1-3-8-4-2-6-10(14)11(8)9/h1-6H,7H2,(H2,15,16)(H,17,18)
InChIKeyVNTOQQWSJJDONP-UHFFFAOYSA-N
XLogP1.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
(Z)-but-2-ene;2,2-dimethyl-1H-acenaphthylene;ethane;ethene;methane
CID 144920508
carbamic acid;perylene
CID 22363514
ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
CID 10634763
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
4-[1-(4-hydroxy-3,5-dimethylphenyl)-2H-acenaphthylen-1-yl]-2,6-dimethylphenol
CID 59746012
2-(benzenesulfinyl)-2-naphthalen-1-ylsulfinyl-1H-acenaphthylene
CID 141424980
spiro[1,2-dihydroindene-3,3'-1H-indene]-2',2'-dicarboxylic acid
CID 67860142
carbamic acid;naphthalene
CID 162082147
4-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline
CID 157458138
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
9,9'-spirobi[7,8-dihydrophenalene]-1,1'-dicarboxylic acid
CID 176830387

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid (CID 174394405) is 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid is NC(=O)C1(C(=O)O)Cc2cccc3cccc1c23.
What is the InChIKey of 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid?
The InChIKey is VNTOQQWSJJDONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c15-12(16)14(13(17)18)7-9-5-1-3-8-4-2-6-10(14)11(8)9/h1-6H,7H2,(H2,15,16)(H,17,18).
What are the key properties of 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid?
1-carbamoyl-2H-acenaphthylene-1-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2H-acenaphthylene-1-carboxylic acid is sourced from PubChem (CID 174394405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).