2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid

C12H10N4O5 — CID 69064679

IUPAC2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid
SMILESNC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cn(C(=O)O)c1N
InChIInChI=1S/C12H10N4O5/c13-10-9(11(14)17)8(5-15(10)12(18)19)6-1-3-7(4-2-6)16(20)21/h1-5H,13H2,(H2,14,17)(H,18,19)
InChIKeyREKDEMYWLRTRLH-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.27
Rot. Bonds3

About 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid

2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid (PubChem CID 69064679) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid
PubChem CID69064679
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid
SMILESNC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cn(C(=O)O)c1N
InChIInChI=1S/C12H10N4O5/c13-10-9(11(14)17)8(5-15(10)12(18)19)6-1-3-7(4-2-6)16(20)21/h1-5H,13H2,(H2,14,17)(H,18,19)
InChIKeyREKDEMYWLRTRLH-UHFFFAOYSA-N
XLogP1.27
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
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-amino-2-(2-methylpropanoyl)-4-(4-nitrophenyl)pyrrole-3-carboxamide
CID 174545277
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
CID 89217409
CID 89217409
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
4-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 28688793
4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
CID 13069707
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-nitro-6-phenylbenzamide
CID 139649407
2-(4-nitrophenyl)benzenecarbothioamide
CID 87769374

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid?
The IUPAC name of 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid (CID 69064679) is 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid?
The canonical SMILES for 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid is NC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cn(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid?
The InChIKey is REKDEMYWLRTRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c13-10-9(11(14)17)8(5-15(10)12(18)19)6-1-3-7(4-2-6)16(20)21/h1-5H,13H2,(H2,14,17)(H,18,19).
What are the key properties of 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid?
2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-carbamoyl-4-(4-nitrophenyl)pyrrole-1-carboxylic acid is sourced from PubChem (CID 69064679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).