methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate

C9H11NO2 — CID 91097680

IUPACmethyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C/C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-7,10H,3H2,1H3/b10-6+
InChIKeyVNHBYWMYJDDMHQ-UXBLZVDNSA-N
MW165.19 g/mol
LogP1.31
Rot. Bonds2

About methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate

methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 91097680) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
PubChem CID91097680
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C/C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-7,10H,3H2,1H3/b10-6+
InChIKeyVNHBYWMYJDDMHQ-UXBLZVDNSA-N
XLogP1.31
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-methanimidoylpent-2-enedioate
CID 57096989
4-Methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
CID 91356816
ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
CID 143624386
Methyl 5-(5-iminopent-1-en-2-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxylate
CID 155119730
methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate
CID 167223562
lithium;methyl 5H-naphthalen-5-ide-2-carboxylate;prop-2-enylideneazanide
CID 176957925
Methyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 100954696
methyl (3aR)-3aH-indazole-6-carboxylate
CID 124266138
methyl (3aS)-3aH-indazole-6-carboxylate
CID 124266139
methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
CID 143624387
methyl (Z)-5-imino-2-methylidenepent-3-enoate
CID 144575502

Frequently Asked Questions

What is the IUPAC name of methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate (CID 91097680) is methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate is [H]/N=C/C1C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is VNHBYWMYJDDMHQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-7,10H,3H2,1H3/b10-6+.
What are the key properties of methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate?
methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 91097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).