6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid

C20H16N2O5 — CID 175600056

IUPAC6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid
SMILESN#Cc1ccc2c(c1)C(C(=O)Nc1ccccc1)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C20H16N2O5/c21-11-12-6-7-13-9-20(18(24)25,19(26)27)10-16(15(13)8-12)17(23)22-14-4-2-1-3-5-14/h1-8,16H,9-10H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVUNRZOABBJLTQM-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.38
Rot. Bonds4

About 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid

6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid (PubChem CID 175600056) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid.

Molecular Properties

Compound Name6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid
PubChem CID175600056
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid
SMILESN#Cc1ccc2c(c1)C(C(=O)Nc1ccccc1)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C20H16N2O5/c21-11-12-6-7-13-9-20(18(24)25,19(26)27)10-16(15(13)8-12)17(23)22-14-4-2-1-3-5-14/h1-8,16H,9-10H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyVUNRZOABBJLTQM-UHFFFAOYSA-N
XLogP2.38
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid?
The IUPAC name of 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid (CID 175600056) is 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid.
What is the SMILES notation for 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid?
The canonical SMILES for 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid is N#Cc1ccc2c(c1)C(C(=O)Nc1ccccc1)CC(C(=O)O)(C(=O)O)C2.
What is the InChIKey of 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid?
The InChIKey is VUNRZOABBJLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c21-11-12-6-7-13-9-20(18(24)25,19(26)27)10-16(15(13)8-12)17(23)22-14-4-2-1-3-5-14/h1-8,16H,9-10H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid?
6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylic acid is sourced from PubChem (CID 175600056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).