2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile

C14H8ClFN2O3 — CID 170434327

IUPAC2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2C#N)cc1Cl
InChIInChI=1S/C14H8ClFN2O3/c1-21-13-3-2-8(5-11(13)15)14-9(7-17)4-10(18(19)20)6-12(14)16/h2-6H,1H3
InChIKeyPCSJSKLMWGGRBS-UHFFFAOYSA-N
MW306.68 g/mol
LogP3.93
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile

2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile (PubChem CID 170434327) has the molecular formula C14H8ClFN2O3 and a molecular weight of 306.68 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile
PubChem CID170434327
Molecular FormulaC14H8ClFN2O3
Molecular Weight306.68 g/mol
Exact Mass306.02
IUPAC Name2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile
SMILESCOc1ccc(-c2c(F)cc([N+](=O)[O-])cc2C#N)cc1Cl
InChIInChI=1S/C14H8ClFN2O3/c1-21-13-3-2-8(5-11(13)15)14-9(7-17)4-10(18(19)20)6-12(14)16/h2-6H,1H3
InChIKeyPCSJSKLMWGGRBS-UHFFFAOYSA-N
XLogP3.93
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
3-fluoro-5-methoxy-4-(4-nitrophenyl)aniline
CID 178094722
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
CID 138696722
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile (CID 170434327) is 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile is COc1ccc(-c2c(F)cc([N+](=O)[O-])cc2C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile?
The InChIKey is PCSJSKLMWGGRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O3/c1-21-13-3-2-8(5-11(13)15)14-9(7-17)4-10(18(19)20)6-12(14)16/h2-6H,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile?
2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile has a molecular weight of 306.68 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-3-fluoro-5-nitrobenzonitrile is sourced from PubChem (CID 170434327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).