3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid

C8H8N2O4 — CID 68572322

IUPAC3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1cc([N+](=O)[O-])c(C(=O)O)[nH]1
InChIInChI=1S/C8H8N2O4/c1-2-3-5-4-6(10(13)14)7(9-5)8(11)12/h2,4,9H,1,3H2,(H,11,12)
InChIKeyGOCZMBWTEVJCTH-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.35
Rot. Bonds4

About 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid

3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68572322) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid
PubChem CID68572322
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1cc([N+](=O)[O-])c(C(=O)O)[nH]1
InChIInChI=1S/C8H8N2O4/c1-2-3-5-4-6(10(13)14)7(9-5)8(11)12/h2,4,9H,1,3H2,(H,11,12)
InChIKeyGOCZMBWTEVJCTH-UHFFFAOYSA-N
XLogP1.35
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-nitro-1,5-bis(prop-2-enyl)pyrrole-2-carboxylic acid
CID 67899335
3-nitro-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylic acid;rhenium
CID 169126136
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
4-but-3-enyl-2-nitrobenzoic acid
CID 174589047
prop-2-enyl 4-nitro-1H-pyrazole-5-carboxylate
CID 67199492
(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
2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid
CID 70435479
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid (CID 68572322) is 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid is C=CCc1cc([N+](=O)[O-])c(C(=O)O)[nH]1.
What is the InChIKey of 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is GOCZMBWTEVJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-2-3-5-4-6(10(13)14)7(9-5)8(11)12/h2,4,9H,1,3H2,(H,11,12).
What are the key properties of 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-prop-2-enyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68572322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).