1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid

C9H10ClNO2 — CID 102604584

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(C/C=C/Cl)c1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2-4,6H,5H2,1H3,(H,12,13)/b4-2+
InChIKeyQWLBGCKTYGJNTH-DUXPYHPUSA-N
MW199.64 g/mol
LogP2.25
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid

1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604584) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604584
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(C/C=C/Cl)c1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2-4,6H,5H2,1H3,(H,12,13)/b4-2+
InChIKeyQWLBGCKTYGJNTH-DUXPYHPUSA-N
XLogP2.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid (CID 102604584) is 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid is Cc1ccn(C/C=C/Cl)c1C(=O)O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is QWLBGCKTYGJNTH-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-7-3-6-11(5-2-4-10)8(7)9(12)13/h2-4,6H,5H2,1H3,(H,12,13)/b4-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid?
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 199.64 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).