1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid

C11H12N4O4 — CID 66153570

IUPAC1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCCn1cncc1Cn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N4O4/c1-2-13-7-12-4-9(13)6-14-5-8(15(18)19)3-10(14)11(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyJSCMZDABLRIQJG-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 66153570) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID66153570
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCCn1cncc1Cn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N4O4/c1-2-13-7-12-4-9(13)6-14-5-8(15(18)19)3-10(14)11(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyJSCMZDABLRIQJG-UHFFFAOYSA-N
XLogP1.36
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.36
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

1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 61495611
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
CID 63651687
1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61292573
1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61293687

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 66153570) is 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid is CCn1cncc1Cn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is JSCMZDABLRIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-2-13-7-12-4-9(13)6-14-5-8(15(18)19)3-10(14)11(16)17/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 66153570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).