(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate

C12H10ClNO2 — CID 8543754

IUPAC(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc[nH]1
InChIInChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-16-12(15)11-2-1-7-14-11/h1-7,14H,8H2
InChIKeyRTCLDLSNNQXBSZ-UHFFFAOYSA-N
MW235.67 g/mol
LogP3.03
Rot. Bonds3

About (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate

(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate (PubChem CID 8543754) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate
PubChem CID8543754
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc[nH]1
InChIInChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-16-12(15)11-2-1-7-14-11/h1-7,14H,8H2
InChIKeyRTCLDLSNNQXBSZ-UHFFFAOYSA-N
XLogP3.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 7997154
[4-[(4-chloro-3-methylphenyl)carbamoyl]phenyl]methyl 1H-pyrrole-2-carboxylate
CID 8548996
(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 8549709
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550605
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544807
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(4-chlorophenyl)methyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 91241463
(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
CID 100663799

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate (CID 8543754) is (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate is O=C(OCc1ccc(Cl)cc1)c1ccc[nH]1.
What is the InChIKey of (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate?
The InChIKey is RTCLDLSNNQXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c13-10-5-3-9(4-6-10)8-16-12(15)11-2-1-7-14-11/h1-7,14H,8H2.
What are the key properties of (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate?
(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate has a molecular weight of 235.67 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8543754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).