4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid

C15H13NO6 — CID 141231379

IUPAC4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(NC1(C(=O)O)C=CC(C(=O)O)=CC1)Oc1ccccc1
InChIInChI=1S/C15H13NO6/c17-12(18)10-6-8-15(9-7-10,13(19)20)16-14(21)22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXCFRBWUJFVELOK-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.57
Rot. Bonds4

About 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid

4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 141231379) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID141231379
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(NC1(C(=O)O)C=CC(C(=O)O)=CC1)Oc1ccccc1
InChIInChI=1S/C15H13NO6/c17-12(18)10-6-8-15(9-7-10,13(19)20)16-14(21)22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXCFRBWUJFVELOK-UHFFFAOYSA-N
XLogP1.57
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
phenyl N-(1-methylcyclodecyl)carbamate
CID 130359275
phenyl N-(1-bicyclo[2.2.2]octanyl)carbamate
CID 170173348
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenyl N-[1-(hydroxymethyl)cyclopentyl]carbamate
CID 62521229
benzene;phenyl N-cyclopropylcarbamate
CID 171499901
methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
CID 170171178
phenyl N-[1-(hydroxymethyl)-4-methylcyclohexyl]carbamate
CID 62526000
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
CID 3814672
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 141231379) is 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid is O=C(NC1(C(=O)O)C=CC(C(=O)O)=CC1)Oc1ccccc1.
What is the InChIKey of 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is XCFRBWUJFVELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c17-12(18)10-6-8-15(9-7-10,13(19)20)16-14(21)22-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid?
4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 141231379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).