1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid

C25H26N4O7 — CID 165082956

IUPAC1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCO.Nc1ccc(Cn2cccc2C(=O)O)cc1.O=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4.C12H12N2O2.CH4O/c15-12(16)11-2-1-7-13(11)8-9-3-5-10(6-4-9)14(17)18;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8H2,(H,15,16);1-7H,8,13H2,(H,15,16);2H,1H3
InChIKeyVKQYEZYTZZMZNI-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.57
Rot. Bonds7

About 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid

1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 165082956) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID165082956
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCO.Nc1ccc(Cn2cccc2C(=O)O)cc1.O=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O4.C12H12N2O2.CH4O/c15-12(16)11-2-1-7-13(11)8-9-3-5-10(6-4-9)14(17)18;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8H2,(H,15,16);1-7H,8,13H2,(H,15,16);2H,1H3
InChIKeyVKQYEZYTZZMZNI-UHFFFAOYSA-N
XLogP3.57
TPSA173.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(5-Fluoro-2-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104496
1-[(3-Fluoro-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 80167533
1-[(3-Fluoro-5-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604598
1-[(5-Fluoro-2-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604683
1-[(3-Fluoro-4-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604774
1-[(2-Fluoro-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 107349894
1-[(2-Fluoro-3-nitrophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 107349902
1-[(3-Fluoro-5-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 112647636
1-(4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 10262219
1-[4-(2-Amino-2-carboxypropyl)phenyl]pyrrole-2-carboxylic acid
CID 13021330
1-(2-Amino-5-ethylbenzyl)-2-pyrrolecarboxylic acid
CID 20347486

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid (CID 165082956) is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid is CO.Nc1ccc(Cn2cccc2C(=O)O)cc1.O=C(O)c1cccn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is VKQYEZYTZZMZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4.C12H12N2O2.CH4O/c15-12(16)11-2-1-7-13(11)8-9-3-5-10(6-4-9)14(17)18;13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8H2,(H,15,16);1-7H,8,13H2,(H,15,16);2H,1H3.
What are the key properties of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 165082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).