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

C16H22N2O8 — CID 21195141

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CCC(=O)NO
InChIInChI=1S/C12H15NO4.C4H7NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3(5-9)1-2-4(7)8/h5-6,8-9H,1-4,7H2,(H,16,17);9H,1-2H2,(H,5,6)(H,7,8)
InChIKeyMIUNTVPVOXHSKQ-UHFFFAOYSA-N
MW370.36 g/mol
LogP0.16
Rot. Bonds6

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

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid (PubChem CID 21195141) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
PubChem CID21195141
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CCC(=O)NO
InChIInChI=1S/C12H15NO4.C4H7NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3(5-9)1-2-4(7)8/h5-6,8-9H,1-4,7H2,(H,16,17);9H,1-2H2,(H,5,6)(H,7,8)
InChIKeyMIUNTVPVOXHSKQ-UHFFFAOYSA-N
XLogP0.16
TPSA161.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid (CID 21195141) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(O)CCC(=O)NO.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid?
The InChIKey is MIUNTVPVOXHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H7NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;6-3(5-9)1-2-4(7)8/h5-6,8-9H,1-4,7H2,(H,16,17);9H,1-2H2,(H,5,6)(H,7,8).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid has a molecular weight of 370.36 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid is sourced from PubChem (CID 21195141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).