amino cyclohexa-1,3-diene-1-carboxylate

C7H9NO2 — CID 163575650

IUPACamino cyclohexa-1,3-diene-1-carboxylate
SMILESNOC(=O)C1=CC=CCC1
InChIInChI=1S/C7H9NO2/c8-10-7(9)6-4-2-1-3-5-6/h1-2,4H,3,5,8H2
InChIKeyGDFQLZKCAZKAQQ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.68
Rot. Bonds1

About amino cyclohexa-1,3-diene-1-carboxylate

amino cyclohexa-1,3-diene-1-carboxylate (PubChem CID 163575650) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is amino cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameamino cyclohexa-1,3-diene-1-carboxylate
PubChem CID163575650
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameamino cyclohexa-1,3-diene-1-carboxylate
SMILESNOC(=O)C1=CC=CCC1
InChIInChI=1S/C7H9NO2/c8-10-7(9)6-4-2-1-3-5-6/h1-2,4H,3,5,8H2
InChIKeyGDFQLZKCAZKAQQ-UHFFFAOYSA-N
XLogP0.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
2-(cyclohexa-1,3-diene-1-carbonyloxy)propyl-triethylazanium
CID 166995232
N-(4-methylcyclohexyl)cyclohexa-1,3-diene-1-carboxamide
CID 123250994
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
CID 143832928
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931

Frequently Asked Questions

What is the IUPAC name of amino cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of amino cyclohexa-1,3-diene-1-carboxylate (CID 163575650) is amino cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for amino cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for amino cyclohexa-1,3-diene-1-carboxylate is NOC(=O)C1=CC=CCC1.
What is the InChIKey of amino cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GDFQLZKCAZKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-10-7(9)6-4-2-1-3-5-6/h1-2,4H,3,5,8H2.
What are the key properties of amino cyclohexa-1,3-diene-1-carboxylate?
amino cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163575650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).