3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid

C12H21NO2 — CID 23297619

IUPAC3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid
SMILES[H]/N=C1\CCCCC(CC(C)C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-9(2)7-12(11(14)15)6-4-3-5-10(13)8-12/h9,13H,3-8H2,1-2H3,(H,14,15)/b13-10+
InChIKeyMZVBSTWTBWZIAA-JLHYYAGUSA-N
MW211.30 g/mol
LogP3.09
Rot. Bonds3

About 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid

3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid (PubChem CID 23297619) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid
PubChem CID23297619
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid
SMILES[H]/N=C1\CCCCC(CC(C)C)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-9(2)7-12(11(14)15)6-4-3-5-10(13)8-12/h9,13H,3-8H2,1-2H3,(H,14,15)/b13-10+
InChIKeyMZVBSTWTBWZIAA-JLHYYAGUSA-N
XLogP3.09
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Imino-6-methylheptanoic acid
CID 54080866
2-Propanimidoyloctanoic acid
CID 54204957
Methyl 2-iminocycloheptane-1-carboxylate
CID 57091666
3-Imino-4-methylheptanoic acid
CID 57251773
7-Imino-2-methyloctanoic acid
CID 58165156
2-(4-Hydroperoxy-4-iminobutyl)undecanoic acid
CID 87123952
(4R)-3-imino-4-methyltridecanoic acid
CID 89035757
3-Imino-5-methylnonanoic acid
CID 90721315
3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid
CID 90752011
3-Imino-5-methylheptanoic acid
CID 90871645
(5R)-3-imino-5-methyloctanoic acid
CID 90983163
2-Imino-5,5-dimethylcyclohexane-1-carboxylic acid
CID 91008735

Frequently Asked Questions

What is the IUPAC name of 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid (CID 23297619) is 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid is [H]/N=C1\CCCCC(CC(C)C)(C(=O)O)C1.
What is the InChIKey of 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid?
The InChIKey is MZVBSTWTBWZIAA-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)7-12(11(14)15)6-4-3-5-10(13)8-12/h9,13H,3-8H2,1-2H3,(H,14,15)/b13-10+.
What are the key properties of 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid?
3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-(2-methylpropyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 23297619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).