1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid

C19H25N3O5 — CID 157301004

IUPAC1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cc1C(=O)O
InChIInChI=1S/C19H25N3O5/c1-12(2)8-20-10-14(5-17(20)19(24)25)6-18(23)16-7-15(22(26)27)11-21(16)9-13(3)4/h5,7,10-13H,6,8-9H2,1-4H3,(H,24,25)
InChIKeyBBWYSEFFCQVAFU-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.63
Rot. Bonds9

About 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid

1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 157301004) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID157301004
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cc1C(=O)O
InChIInChI=1S/C19H25N3O5/c1-12(2)8-20-10-14(5-17(20)19(24)25)6-18(23)16-7-15(22(26)27)11-21(16)9-13(3)4/h5,7,10-13H,6,8-9H2,1-4H3,(H,24,25)
InChIKeyBBWYSEFFCQVAFU-UHFFFAOYSA-N
XLogP3.63
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.63
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

4-[(Benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylic acid
CID 44568500
1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylic acid
CID 404110
1-Propyl-4-nitropyrrole-2-carboxylic acid
CID 15748452
1-Ethyl-4-nitropyrrole-2-carboxylic acid
CID 21880755
5-[2-(4-Fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 10691525
1-[(4-Fluorophenyl)methyl]-5-methyl-4-nitropyrrole-2-carboxylic acid
CID 10826429
1-[(2,3-Difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292577
1-[(4-Fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292954
1-[(2-Fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293131
1-[(3-Fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61295342
1-[(2,5-Difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61677272
1-[(2,4-Difluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62197502

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 157301004) is 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid is CC(C)Cn1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cc1C(=O)O.
What is the InChIKey of 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is BBWYSEFFCQVAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12(2)8-20-10-14(5-17(20)19(24)25)6-18(23)16-7-15(22(26)27)11-21(16)9-13(3)4/h5,7,10-13H,6,8-9H2,1-4H3,(H,24,25).
What are the key properties of 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157301004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).