methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate

C10H13NO2 — CID 123530923

IUPACmethyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C)CC=C1C(=O)OC
InChIInChI=1S/C10H13NO2/c1-7-3-5-8(10(12)13-2)9(11)6-4-7/h4-7,11H,3H2,1-2H3/b11-9+
InChIKeyDXXHAHBUMDXCQK-PKNBQFBNSA-N
MW179.22 g/mol
LogP1.70
Rot. Bonds1

About methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate

methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate (PubChem CID 123530923) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
PubChem CID123530923
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C)CC=C1C(=O)OC
InChIInChI=1S/C10H13NO2/c1-7-3-5-8(10(12)13-2)9(11)6-4-7/h4-7,11H,3H2,1-2H3/b11-9+
InChIKeyDXXHAHBUMDXCQK-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

methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
Methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
CID 123458178
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Methyl 4-acetyl-5-iminohex-2-enoate
CID 56621601
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833
Methyl 8-imino-7-methylcycloocta-1,6-diene-1-carboxylate
CID 91293262
Methyl 7-imino-6-methylcyclohepta-1,3-diene-1-carboxylate
CID 123448541
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
Methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate
CID 123861123

Frequently Asked Questions

What is the IUPAC name of methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate (CID 123530923) is methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate is [H]/N=C1\C=CC(C)CC=C1C(=O)OC.
What is the InChIKey of methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate?
The InChIKey is DXXHAHBUMDXCQK-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-3-5-8(10(12)13-2)9(11)6-4-7/h4-7,11H,3H2,1-2H3/b11-9+.
What are the key properties of methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate?
methyl 7-imino-4-methylcyclohepta-1,5-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-4-methylcyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 123530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).