3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid

C12H12N2O5 — CID 66717180

IUPAC3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid
SMILESCC(=CNC(=O)C(C)=CC1=CC(=O)NC1=O)C(=O)O
InChIInChI=1S/C12H12N2O5/c1-6(3-8-4-9(15)14-11(8)17)10(16)13-5-7(2)12(18)19/h3-5H,1-2H3,(H,13,16)(H,18,19)(H,14,15,17)
InChIKeyKTGMBDKBAIHKMI-UHFFFAOYSA-N
MW264.24 g/mol
LogP-0.38
Rot. Bonds4

About 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid

3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid (PubChem CID 66717180) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid
PubChem CID66717180
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid
SMILESCC(=CNC(=O)C(C)=CC1=CC(=O)NC1=O)C(=O)O
InChIInChI=1S/C12H12N2O5/c1-6(3-8-4-9(15)14-11(8)17)10(16)13-5-7(2)12(18)19/h3-5H,1-2H3,(H,13,16)(H,18,19)(H,14,15,17)
InChIKeyKTGMBDKBAIHKMI-UHFFFAOYSA-N
XLogP-0.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 24700063
3-[5-(Methylcarbamoyl)-2-oxo-1-pyridinyl]propanoic acid
CID 57861621
2-Methyl-5-(2-methylprop-2-enoylamino)pent-2-enoic acid
CID 91027020
5-(methylcarbamoyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 135324156
(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid
CID 138706454
ethane;6-oxo-1H-pyridine-3-carboxylic acid
CID 142107087
(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid
CID 143975770
ethane;5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 144366661
1,2-dihydropyridine-5-carboxylic acid;6-oxo-1H-pyridine-3-carboxylic acid
CID 159035845
CID 161433889
CID 161433889
2-Methyl-4-(prop-2-enylcarbamoyl)penta-2,4-dienoic acid
CID 173649262
1-Methyl-5-(methylcarbamoyl)-6-oxopyridine-3-carboxylic acid
CID 175137728

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid (CID 66717180) is 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid is CC(=CNC(=O)C(C)=CC1=CC(=O)NC1=O)C(=O)O.
What is the InChIKey of 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid?
The InChIKey is KTGMBDKBAIHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6(3-8-4-9(15)14-11(8)17)10(16)13-5-7(2)12(18)19/h3-5H,1-2H3,(H,13,16)(H,18,19)(H,14,15,17).
What are the key properties of 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid?
3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid has a molecular weight of 264.24 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoyl]amino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 66717180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).