2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid

C12H11N3O4 — CID 82365028

IUPAC2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(N)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-6-2-3-7(4-10(6)15(18)19)9-5-8(12(16)17)11(13)14-9/h2-5,14H,13H2,1H3,(H,16,17)
InChIKeyKTIMFUXMRZMCGJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.18
Rot. Bonds3

About 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid

2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 82365028) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID82365028
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(N)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-6-2-3-7(4-10(6)15(18)19)9-5-8(12(16)17)11(13)14-9/h2-5,14H,13H2,1H3,(H,16,17)
InChIKeyKTIMFUXMRZMCGJ-UHFFFAOYSA-N
XLogP2.18
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.18
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

5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
CID 141430346
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid (CID 82365028) is 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c(N)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is KTIMFUXMRZMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6-2-3-7(4-10(6)15(18)19)9-5-8(12(16)17)11(13)14-9/h2-5,14H,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid?
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82365028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).