4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid

C12H12N2O2 — CID 57435161

IUPAC4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-6-9(8-14-11)7-13-10-4-2-1-3-5-10/h1-6,8,13-14H,7H2,(H,15,16)
InChIKeyYQFGEDJPZXBNHP-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.33
Rot. Bonds4

About 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid

4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 57435161) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID57435161
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C12H12N2O2/c15-12(16)11-6-9(8-14-11)7-13-10-4-2-1-3-5-10/h1-6,8,13-14H,7H2,(H,15,16)
InChIKeyYQFGEDJPZXBNHP-UHFFFAOYSA-N
XLogP2.33
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid
CID 11845294
4-[(propanoylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 84666749
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
CID 163931246
CID 163931246
4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
CID 66954922
4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
CID 67809027
4-[[3-(hydroxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43712120
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
4-[(4-hydroxyphenoxy)methyl]-1H-pyrrole-2-carboxylic acid
CID 105492230
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(anilinomethyl)-2-hydroxybenzamide
CID 175971604
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101

Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid (CID 57435161) is 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(CNc2ccccc2)c[nH]1.
What is the InChIKey of 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is YQFGEDJPZXBNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)11-6-9(8-14-11)7-13-10-4-2-1-3-5-10/h1-6,8,13-14H,7H2,(H,15,16).
What are the key properties of 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid?
4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 57435161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).