3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid

C13H19NO2 — CID 90743816

IUPAC3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid
SMILES[H]/N=C1\CC(C)C=CC(C(=O)O)=C1CC(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)6-11-10(13(15)16)5-4-9(3)7-12(11)14/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)/b14-12+
InChIKeySQMXPCGRLRBSNQ-WYMLVPIESA-N
MW221.30 g/mol
LogP3.03
Rot. Bonds3

About 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid

3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid (PubChem CID 90743816) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid
PubChem CID90743816
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid
SMILES[H]/N=C1\CC(C)C=CC(C(=O)O)=C1CC(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)6-11-10(13(15)16)5-4-9(3)7-12(11)14/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)/b14-12+
InChIKeySQMXPCGRLRBSNQ-WYMLVPIESA-N
XLogP3.03
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid?
The IUPAC name of 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid (CID 90743816) is 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid.
What is the SMILES notation for 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid?
The canonical SMILES for 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid is [H]/N=C1\CC(C)C=CC(C(=O)O)=C1CC(C)C.
What is the InChIKey of 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid?
The InChIKey is SQMXPCGRLRBSNQ-WYMLVPIESA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)6-11-10(13(15)16)5-4-9(3)7-12(11)14/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)/b14-12+.
What are the key properties of 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid?
3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methyl-2-(2-methylpropyl)cyclohepta-1,6-diene-1-carboxylic acid is sourced from PubChem (CID 90743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).