methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate

C10H13NO3 — CID 143624387

IUPACmethyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C10H13NO3/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5-7,11H,4H2,1-2H3/b11-9-
InChIKeyAQIBXULBIWBYJG-LUAWRHEFSA-N
MW195.22 g/mol
LogP1.29
Rot. Bonds2

About methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate

methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 143624387) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID143624387
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C10H13NO3/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5-7,11H,4H2,1-2H3/b11-9-
InChIKeyAQIBXULBIWBYJG-LUAWRHEFSA-N
XLogP1.29
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
Methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
CID 91097680
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
Ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575
ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
CID 143624386
methyl (Z)-5-imino-5-methoxy-2-methylidenepent-3-enoate
CID 144606018
methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate
CID 167223562
methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate
CID 170120381
Methyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 100954696
(4-Methoxycarbonylcyclohexa-2,4-dien-1-ylidene)azanide
CID 101133418
Methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 155698761

Frequently Asked Questions

What is the IUPAC name of methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate (CID 143624387) is methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate is [H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is AQIBXULBIWBYJG-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H13NO3/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3,5-7,11H,4H2,1-2H3/b11-9-.
What are the key properties of methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143624387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).