methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate

C10H13NO2 — CID 123448541

IUPACmethyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate
SMILES[H]/N=C1/C(C(=O)OC)=CC=CCC1C
InChIInChI=1S/C10H13NO2/c1-7-5-3-4-6-8(9(7)11)10(12)13-2/h3-4,6-7,11H,5H2,1-2H3/b11-9+
InChIKeyFKUROPVXUUBNAF-PKNBQFBNSA-N
MW179.22 g/mol
LogP1.70
Rot. Bonds1

About methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate

methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate (PubChem CID 123448541) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate
PubChem CID123448541
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate
SMILES[H]/N=C1/C(C(=O)OC)=CC=CCC1C
InChIInChI=1S/C10H13NO2/c1-7-5-3-4-6-8(9(7)11)10(12)13-2/h3-4,6-7,11H,5H2,1-2H3/b11-9+
InChIKeyFKUROPVXUUBNAF-PKNBQFBNSA-N
XLogP1.70
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.70
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

Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Ethyl 4-propanimidoylcyclobutene-1-carboxylate
CID 121480514
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
ethane;methane;methyl (2E,5Z)-3-imino-5-[(Z)-prop-1-enyl]-2-prop-2-enylideneocta-5,7-dienoate
CID 141882547
methyl (2E,5E)-2-(3-methyl-2-oxobutanimidoyl)octa-2,5-dienoate
CID 168979950
methyl (6Z)-6-ethylidene-5-iminocyclohexa-1,3-diene-1-carboxylate
CID 170120381
Ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 175037296
Dimethyl 6-iminocyclohexa-2,4-diene-1,2-dicarboxylate
CID 176044510
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70547434
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 102585591
methyl (2E,5Z)-3-imino-5-[(Z)-prop-1-enyl]-2-prop-2-enylideneocta-5,7-dienoate
CID 141882548

Frequently Asked Questions

What is the IUPAC name of methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate (CID 123448541) is methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate is [H]/N=C1/C(C(=O)OC)=CC=CCC1C.
What is the InChIKey of methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate?
The InChIKey is FKUROPVXUUBNAF-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-5-3-4-6-8(9(7)11)10(12)13-2/h3-4,6-7,11H,5H2,1-2H3/b11-9+.
What are the key properties of methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate?
methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate is sourced from PubChem (CID 123448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).