2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride

C8H14ClNO2 — CID 19958299

IUPAC2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC1=CC(N)C(C(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H
InChIKeyVLSJGZWMTFGHKQ-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.18
Rot. Bonds1

About 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride

2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride (PubChem CID 19958299) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
PubChem CID19958299
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC1=CC(N)C(C(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H
InChIKeyVLSJGZWMTFGHKQ-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride (CID 19958299) is 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride is CC1=CC(N)C(C(=O)O)CC1.Cl.
What is the InChIKey of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The InChIKey is VLSJGZWMTFGHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H.
What are the key properties of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 19958299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).