2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile

C13H13ClN2O2 — CID 79405425

IUPAC2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-3-5-10(8-15)13(14)12-9(2)6-4-7-11(12)16(17)18/h4,6-7H,3,5H2,1-2H3
InChIKeyPVXCZKCYTAKGSS-UHFFFAOYSA-N
MW264.71 g/mol
LogP4.18
Rot. Bonds4

About 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile

2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile (PubChem CID 79405425) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile.

Molecular Properties

Compound Name2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile
PubChem CID79405425
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-3-5-10(8-15)13(14)12-9(2)6-4-7-11(12)16(17)18/h4,6-7H,3,5H2,1-2H3
InChIKeyPVXCZKCYTAKGSS-UHFFFAOYSA-N
XLogP4.18
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 54.18
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

(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
CID 113365294
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
CID 79405635
3-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274
2-[chloro-(2,6-difluorophenyl)methylidene]pentanenitrile
CID 79404565
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
propyl 2-methyl-6-nitrobenzoate
CID 43416519
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
CID 80660908
2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile?
The IUPAC name of 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile (CID 79405425) is 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile.
What is the SMILES notation for 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile?
The canonical SMILES for 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile?
The InChIKey is PVXCZKCYTAKGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-5-10(8-15)13(14)12-9(2)6-4-7-11(12)16(17)18/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile?
2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile has a molecular weight of 264.71 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile is sourced from PubChem (CID 79405425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).