(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole

C16H16ClN — CID 162435094

IUPAC(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
SMILESC=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C
InChIInChI=1S/C16H16ClN/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3/h5-10,18H,2-4H2,1H3/b14-13+
InChIKeyWEMPZLVBOYNUKL-BUHFOSPRSA-N
MW257.76 g/mol
LogP3.03
Rot. Bonds3

About (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole

(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole (PubChem CID 162435094) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole.

Molecular Properties

Compound Name(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
PubChem CID162435094
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole
SMILESC=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C
InChIInChI=1S/C16H16ClN/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3/h5-10,18H,2-4H2,1H3/b14-13+
InChIKeyWEMPZLVBOYNUKL-BUHFOSPRSA-N
XLogP3.03
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?
The IUPAC name of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole (CID 162435094) is (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole.
What is the SMILES notation for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?
The canonical SMILES for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole is C=C/C(c1ccc(CC)cc1Cl)=c1/cc[nH]c1=C.
What is the InChIKey of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?
The InChIKey is WEMPZLVBOYNUKL-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H16ClN/c1-4-12-6-7-15(16(17)10-12)13(5-2)14-8-9-18-11(14)3/h5-10,18H,2-4H2,1H3/b14-13+.
What are the key properties of (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole?
(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole has a molecular weight of 257.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole is sourced from PubChem (CID 162435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).