[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

C16H16ClNO — CID 106865802

IUPAC[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESCc1ccc(Cn2ccc(C(=O)C3CC3)c2)c(Cl)c1
InChIInChI=1S/C16H16ClNO/c1-11-2-3-13(15(17)8-11)9-18-7-6-14(10-18)16(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3
InChIKeyPOSBBRJRQXNVNW-UHFFFAOYSA-N
MW273.76 g/mol
LogP4.09
Rot. Bonds4

About [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone

[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (PubChem CID 106865802) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
PubChem CID106865802
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
SMILESCc1ccc(Cn2ccc(C(=O)C3CC3)c2)c(Cl)c1
InChIInChI=1S/C16H16ClNO/c1-11-2-3-13(15(17)8-11)9-18-7-6-14(10-18)16(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3
InChIKeyPOSBBRJRQXNVNW-UHFFFAOYSA-N
XLogP4.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 79108636
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
cyclopropyl-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097570
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
2-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-N-(3-methylphenyl)acetamide
CID 79107992
2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 106865859
cyclopropyl-[1-[2-(dimethylamino)ethyl]pyrrol-3-yl]methanone
CID 79097328
2-[(2-chloro-4-methylphenyl)methylamino]-N-cyclopropylacetamide
CID 106862345
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone (CID 106865802) is [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is Cc1ccc(Cn2ccc(C(=O)C3CC3)c2)c(Cl)c1.
What is the InChIKey of [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is POSBBRJRQXNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-11-2-3-13(15(17)8-11)9-18-7-6-14(10-18)16(19)12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3.
What are the key properties of [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone?
[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 273.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 106865802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).