[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone

C14H14ClNO2 — CID 19914076

IUPAC[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cccn2CCCl)cc1
InChIInChI=1S/C14H14ClNO2/c1-18-12-6-4-11(5-7-12)14(17)13-3-2-9-16(13)10-8-15/h2-7,9H,8,10H2,1H3
InChIKeyKKDDHDHIPUWXEF-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.97
Rot. Bonds5

About [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone

[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 19914076) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID19914076
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cccn2CCCl)cc1
InChIInChI=1S/C14H14ClNO2/c1-18-12-6-4-11(5-7-12)14(17)13-3-2-9-16(13)10-8-15/h2-7,9H,8,10H2,1H3
InChIKeyKKDDHDHIPUWXEF-UHFFFAOYSA-N
XLogP2.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1-aminopyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 19973184
[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone
CID 67906545
(4-methoxyphenyl)-[1-(quinolin-3-ylmethyl)pyrrol-2-yl]methanone
CID 20740497
methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
CID 90909020
dimethyl 2-[2-(2-benzoylpyrrol-1-yl)ethyl]propanedioate
CID 19914035
3-[[2-(4-chlorobenzoyl)pyrrol-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 25069118
S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate
CID 11481977
[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 138398043
(1-ethylpyrrol-2-yl)-phenylmethanone
CID 23048985
(3-chloro-1-methylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 140971216
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
CID 11132221

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone (CID 19914076) is [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cccn2CCCl)cc1.
What is the InChIKey of [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is KKDDHDHIPUWXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-18-12-6-4-11(5-7-12)14(17)13-3-2-9-16(13)10-8-15/h2-7,9H,8,10H2,1H3.
What are the key properties of [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone?
[1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 263.72 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethyl)pyrrol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 19914076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).