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

C15H16ClNO — CID 106865797

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C15H16ClNO/c1-3-15(18)13-6-7-17(10-13)9-12-5-4-11(2)8-14(12)16/h4-8,10H,3,9H2,1-2H3
InChIKeyXCQBCQUKSJYFBR-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.09
Rot. Bonds4

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

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 106865797) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID106865797
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2ccc(C)cc2Cl)c1
InChIInChI=1S/C15H16ClNO/c1-3-15(18)13-6-7-17(10-13)9-12-5-4-11(2)8-14(12)16/h4-8,10H,3,9H2,1-2H3
InChIKeyXCQBCQUKSJYFBR-UHFFFAOYSA-N
XLogP4.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106865802
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 106869688
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936
N-[[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106865909
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(3-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865689
1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79098174
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 79108636
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79098631

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one (CID 106865797) is 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2ccc(C)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is XCQBCQUKSJYFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-3-15(18)13-6-7-17(10-13)9-12-5-4-11(2)8-14(12)16/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 261.75 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-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 106865797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).