4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

C12H15N3O6 — CID 66235723

IUPAC4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc([N+](=O)[O-])n1C)C1COCC1C(=O)O
InChIInChI=1S/C12H15N3O6/c1-13-8(3-4-10(13)15(19)20)11(16)14(2)9-6-21-5-7(9)12(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyZXBSRMSUYIQADS-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.10
Rot. Bonds4

About 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 66235723) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID66235723
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc([N+](=O)[O-])n1C)C1COCC1C(=O)O
InChIInChI=1S/C12H15N3O6/c1-13-8(3-4-10(13)15(19)20)11(16)14(2)9-6-21-5-7(9)12(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyZXBSRMSUYIQADS-UHFFFAOYSA-N
XLogP0.10
TPSA114.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 102634739
4-[(1-ethylpyrrole-2-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236357
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
4-[[4-(dimethylamino)benzoyl]-methylamino]oxolane-3-carboxylic acid
CID 66235943
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[methyl-(1-methylimidazole-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 107971541
4-[methyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66238377
4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]oxolane-3-carboxylic acid
CID 114608959
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66236756
4-[(2-bromofuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 106851090

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (CID 66235723) is 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is CN(C(=O)c1ccc([N+](=O)[O-])n1C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is ZXBSRMSUYIQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-13-8(3-4-10(13)15(19)20)11(16)14(2)9-6-21-5-7(9)12(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).