methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate

C12H17NO3 — CID 123861123

IUPACmethyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(OC)C(CC)CC=C1C(=O)OC
InChIInChI=1S/C12H17NO3/c1-4-8-5-6-9(12(14)16-3)10(13)7-11(8)15-2/h6-8,13H,4-5H2,1-3H3/b13-10+
InChIKeyWZFAUFWDXKAJHT-JLHYYAGUSA-N
MW223.27 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate

methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 123861123) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate
PubChem CID123861123
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(OC)C(CC)CC=C1C(=O)OC
InChIInChI=1S/C12H17NO3/c1-4-8-5-6-9(12(14)16-3)10(13)7-11(8)15-2/h6-8,13H,4-5H2,1-3H3/b13-10+
InChIKeyWZFAUFWDXKAJHT-JLHYYAGUSA-N
XLogP2.07
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-acetyl-5-iminohex-2-enoate
CID 56621601
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
6-O-tert-butyl 1-O-methyl (4S)-4-ethyl-5-imino-2-methylhex-2-enedioate
CID 174459408

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate (CID 123861123) is methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate is [H]/N=C1\C=C(OC)C(CC)CC=C1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is WZFAUFWDXKAJHT-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-8-5-6-9(12(14)16-3)10(13)7-11(8)15-2/h6-8,13H,4-5H2,1-3H3/b13-10+.
What are the key properties of methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate?
methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-7-imino-5-methoxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 123861123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).