2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

C10H13N3O5 — CID 80538660

IUPAC2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-6(10(15)16)2-3-11-9(14)8-4-7(5-12-8)13(17)18/h4-6,12H,2-3H2,1H3,(H,11,14)(H,15,16)
InChIKeyYWUUTDIQBLAJKM-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.76
Rot. Bonds6

About 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid

2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 80538660) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID80538660
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-6(10(15)16)2-3-11-9(14)8-4-7(5-12-8)13(17)18/h4-6,12H,2-3H2,1H3,(H,11,14)(H,15,16)
InChIKeyYWUUTDIQBLAJKM-UHFFFAOYSA-N
XLogP0.76
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
4-nitro-N-(3-sulfamoylpropyl)-1H-pyrrole-2-carboxamide
CID 61131829
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 80538660) is 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is CC(CCNC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is YWUUTDIQBLAJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-6(10(15)16)2-3-11-9(14)8-4-7(5-12-8)13(17)18/h4-6,12H,2-3H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid?
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 80538660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).