(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole

C12H14BrN — CID 88866359

IUPAC(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole
SMILESC=CCn1ccc(=C)/c1=C(Br)\C=C/C
InChIInChI=1S/C12H14BrN/c1-4-6-11(13)12-10(3)7-9-14(12)8-5-2/h4-7,9H,2-3,8H2,1H3/b6-4-,12-11-
InChIKeyMTQJZDPLIIQBJK-GTXUGCKKSA-N
MW252.15 g/mol
LogP2.16
Rot. Bonds3

About (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole

(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole (PubChem CID 88866359) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole.

Molecular Properties

Compound Name(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole
PubChem CID88866359
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole
SMILESC=CCn1ccc(=C)/c1=C(Br)\C=C/C
InChIInChI=1S/C12H14BrN/c1-4-6-11(13)12-10(3)7-9-14(12)8-5-2/h4-7,9H,2-3,8H2,1H3/b6-4-,12-11-
InChIKeyMTQJZDPLIIQBJK-GTXUGCKKSA-N
XLogP2.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole?
The IUPAC name of (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole (CID 88866359) is (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole.
What is the SMILES notation for (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole?
The canonical SMILES for (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole is C=CCn1ccc(=C)/c1=C(Br)\C=C/C.
What is the InChIKey of (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole?
The InChIKey is MTQJZDPLIIQBJK-GTXUGCKKSA-N. The full InChI is InChI=1S/C12H14BrN/c1-4-6-11(13)12-10(3)7-9-14(12)8-5-2/h4-7,9H,2-3,8H2,1H3/b6-4-,12-11-.
What are the key properties of (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole?
(2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole has a molecular weight of 252.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(Z)-1-bromobut-2-enylidene]-3-methylidene-1-prop-2-enylpyrrole is sourced from PubChem (CID 88866359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).