1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid

C13H11Cl2NO2 — CID 102604554

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H11Cl2NO2/c1-8-4-5-16(12(8)13(17)18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyPVCPYBBTERDQFG-UHFFFAOYSA-N
MW284.14 g/mol
LogP3.85
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604554) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604554
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(Cc2ccc(Cl)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C13H11Cl2NO2/c1-8-4-5-16(12(8)13(17)18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyPVCPYBBTERDQFG-UHFFFAOYSA-N
XLogP3.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
CID 102604631
1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604735
1-[(3,4-dichlorophenyl)methyl]-4-methylindole
CID 116620210
N-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]acetamide
CID 1483036
1-[(3,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)-6-oxopyridine-3-carboxamide
CID 8698359
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
1-[(3,4-dichlorophenyl)methyl]indol-5-ol
CID 151816964
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
CID 3579948
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid (CID 102604554) is 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid is Cc1ccn(Cc2ccc(Cl)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is PVCPYBBTERDQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-8-4-5-16(12(8)13(17)18)7-9-2-3-10(14)11(15)6-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 284.14 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).