(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile

C10H8Br2ClNS — CID 107963195

IUPAC(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(/Cl)c1cc(Br)sc1Br
InChIInChI=1S/C10H8Br2ClNS/c1-2-3-6(5-14)9(13)7-4-8(11)15-10(7)12/h4H,2-3H2,1H3/b9-6-
InChIKeyVMFQYVXNXHBNNT-TWGQIWQCSA-N
MW369.51 g/mol
LogP5.55
Rot. Bonds3

About (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile

(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile (PubChem CID 107963195) has the molecular formula C10H8Br2ClNS and a molecular weight of 369.51 g/mol. Its IUPAC name is (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile
PubChem CID107963195
Molecular FormulaC10H8Br2ClNS
Molecular Weight369.51 g/mol
Exact Mass366.84
IUPAC Name(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(/Cl)c1cc(Br)sc1Br
InChIInChI=1S/C10H8Br2ClNS/c1-2-3-6(5-14)9(13)7-4-8(11)15-10(7)12/h4H,2-3H2,1H3/b9-6-
InChIKeyVMFQYVXNXHBNNT-TWGQIWQCSA-N
XLogP5.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile?
The IUPAC name of (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile (CID 107963195) is (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile is CCC/C(C#N)=C(/Cl)c1cc(Br)sc1Br.
What is the InChIKey of (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile?
The InChIKey is VMFQYVXNXHBNNT-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H8Br2ClNS/c1-2-3-6(5-14)9(13)7-4-8(11)15-10(7)12/h4H,2-3H2,1H3/b9-6-.
What are the key properties of (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile?
(2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile has a molecular weight of 369.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(2,5-dibromothiophen-3-yl)methylidene]pentanenitrile is sourced from PubChem (CID 107963195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).