1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate

C24H25N3O6 — CID 174691339

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.NC(=O)OCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C15H15N3O2.C9H10O4/c16-15(19)20-11-10-12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-9H,10-11H2,(H2,16,19);2-4H,5H2,1H3,(H,10,11)(H,12,13)/b18-17+;
InChIKeyOSGSNNQZJVNMMD-ZAGWXBKKSA-N
MW451.48 g/mol
LogP4.79
Rot. Bonds7

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate (PubChem CID 174691339) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate
PubChem CID174691339
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.NC(=O)OCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C15H15N3O2.C9H10O4/c16-15(19)20-11-10-12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-9H,10-11H2,(H2,16,19);2-4H,5H2,1H3,(H,10,11)(H,12,13)/b18-17+;
InChIKeyOSGSNNQZJVNMMD-ZAGWXBKKSA-N
XLogP4.79
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate (CID 174691339) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate is CC1(C(=O)O)C=CC=C(C(=O)O)C1.NC(=O)OCCc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate?
The InChIKey is OSGSNNQZJVNMMD-ZAGWXBKKSA-N. The full InChI is InChI=1S/C15H15N3O2.C9H10O4/c16-15(19)20-11-10-12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-9H,10-11H2,(H2,16,19);2-4H,5H2,1H3,(H,10,11)(H,12,13)/b18-17+;.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate has a molecular weight of 451.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate is sourced from PubChem (CID 174691339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).