2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile

C13H13BrClNO — CID 79405215

IUPAC2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(OC)ccc1Br
InChIInChI=1S/C13H13BrClNO/c1-3-4-9(8-16)13(15)11-7-10(17-2)5-6-12(11)14/h5-7H,3-4H2,1-2H3
InChIKeyDCJPHVIDMCTJOS-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.73
Rot. Bonds4

About 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile

2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile (PubChem CID 79405215) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile
PubChem CID79405215
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(OC)ccc1Br
InChIInChI=1S/C13H13BrClNO/c1-3-4-9(8-16)13(15)11-7-10(17-2)5-6-12(11)14/h5-7H,3-4H2,1-2H3
InChIKeyDCJPHVIDMCTJOS-UHFFFAOYSA-N
XLogP4.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.73
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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Related Compounds

3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922515
2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
CID 79405531
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
CID 105091419
2-bromo-N-(1-chloro-2-methylpropan-2-yl)-5-methoxybenzamide
CID 114295003

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile (CID 79405215) is 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1cc(OC)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile?
The InChIKey is DCJPHVIDMCTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-3-4-9(8-16)13(15)11-7-10(17-2)5-6-12(11)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile?
2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile has a molecular weight of 314.61 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile is sourced from PubChem (CID 79405215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).