4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid

C11H12N2O4 — CID 67899335

IUPAC4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid
SMILESC=CCc1c([N+](=O)[O-])cc(C(=O)O)n1CC=C
InChIInChI=1S/C11H12N2O4/c1-3-5-8-9(13(16)17)7-10(11(14)15)12(8)6-4-2/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeySMZLNEFQJOUKDL-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.01
Rot. Bonds6

About 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid

4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid (PubChem CID 67899335) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid
PubChem CID67899335
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid
SMILESC=CCc1c([N+](=O)[O-])cc(C(=O)O)n1CC=C
InChIInChI=1S/C11H12N2O4/c1-3-5-8-9(13(16)17)7-10(11(14)15)12(8)6-4-2/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeySMZLNEFQJOUKDL-UHFFFAOYSA-N
XLogP2.01
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid
CID 68572322
5-nitro-3-prop-2-enyl-1H-pyrimidine-2,4-dione
CID 170447636
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
CID 100793430
3-prop-2-enyltriazole-4-carboxylic acid
CID 82204466
4-but-3-enyl-2-nitrobenzoic acid
CID 174589047
(E)-4-(2,4-dinitro-6-prop-2-enylphenyl)but-2-enoic acid
CID 88751287
2,3-dimethyl-4-nitro-6-prop-2-enylphenol
CID 10488526
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
ethane;5-fluoro-6-nitro-1-prop-2-enylindazole
CID 177244163

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid (CID 67899335) is 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid is C=CCc1c([N+](=O)[O-])cc(C(=O)O)n1CC=C.
What is the InChIKey of 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid?
The InChIKey is SMZLNEFQJOUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-5-8-9(13(16)17)7-10(11(14)15)12(8)6-4-2/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid?
4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 67899335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).