4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride

C12H16ClNO4 — CID 24763399

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4.ClH/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;/h5-6,8-9H,1-4,7H2,(H,16,17);1H
InChIKeyDBMOVNYIRQPWQS-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.22
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 24763399) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID24763399
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4.ClH/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;/h5-6,8-9H,1-4,7H2,(H,16,17);1H
InChIKeyDBMOVNYIRQPWQS-UHFFFAOYSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
AM-10
CID 4618600
4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
N-[4-(-Carboxycyclohexylmethyl)]maleamidic Acid
CID 24786937
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
Cyclohexanecarboxylic acid, 4-[[[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]amino]methyl]-, trans-
CID 2055304
4-[(3-Carboxyprop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 6612336
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 24763399) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is DBMOVNYIRQPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;/h5-6,8-9H,1-4,7H2,(H,16,17);1H.
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 24763399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).