(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one

C14H12ClNO — CID 163288956

IUPAC(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one
SMILESCn1cccc1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H12ClNO/c1-16-9-3-6-13(16)14(17)8-7-11-4-2-5-12(15)10-11/h2-10H,1H3/b8-7+
InChIKeyBRHYCBALRVMVSE-BQYQJAHWSA-N
MW245.71 g/mol
LogP3.57
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one (PubChem CID 163288956) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one
PubChem CID163288956
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one
SMILESCn1cccc1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H12ClNO/c1-16-9-3-6-13(16)14(17)8-7-11-4-2-5-12(15)10-11/h2-10H,1H3/b8-7+
InChIKeyBRHYCBALRVMVSE-BQYQJAHWSA-N
XLogP3.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 102332499
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39373680
3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
N-[4-(3-chlorophenyl)but-3-en-2-ylidene]hydroxylamine
CID 85438917
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one (CID 163288956) is (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one is Cn1cccc1C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The InChIKey is BRHYCBALRVMVSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12ClNO/c1-16-9-3-6-13(16)14(17)8-7-11-4-2-5-12(15)10-11/h2-10H,1H3/b8-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one has a molecular weight of 245.71 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 163288956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).