2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile

C12H10Cl2N2O2 — CID 79405635

IUPAC2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10Cl2N2O2/c1-2-3-8(7-15)12(14)10-5-4-9(13)6-11(10)16(17)18/h4-6H,2-3H2,1H3
InChIKeyHXHILCZADGOIHF-UHFFFAOYSA-N
MW285.13 g/mol
LogP4.52
Rot. Bonds4

About 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile

2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile (PubChem CID 79405635) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
PubChem CID79405635
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10Cl2N2O2/c1-2-3-8(7-15)12(14)10-5-4-9(13)6-11(10)16(17)18/h4-6H,2-3H2,1H3
InChIKeyHXHILCZADGOIHF-UHFFFAOYSA-N
XLogP4.52
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-chloro-3-(4-chloro-2-nitrophenyl)prop-2-enenitrile
CID 43155408
2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile
CID 79405425
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
CID 54546740
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
CID 58697900
CID 58697900
(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
CID 21286087

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile (CID 79405635) is 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile?
The InChIKey is HXHILCZADGOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-2-3-8(7-15)12(14)10-5-4-9(13)6-11(10)16(17)18/h4-6H,2-3H2,1H3.
What are the key properties of 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile?
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile has a molecular weight of 285.13 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79405635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).