2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile

C8H3ClF2N2O3 — CID 19779377

IUPAC2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
SMILESN#Cc1cc(OC(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H3ClF2N2O3/c9-7-4(3-12)1-5(16-8(10)11)2-6(7)13(14)15/h1-2,8H
InChIKeyZAEJIIPHQOXPTQ-UHFFFAOYSA-N
MW248.57 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile

2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile (PubChem CID 19779377) has the molecular formula C8H3ClF2N2O3 and a molecular weight of 248.57 g/mol. Its IUPAC name is 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
PubChem CID19779377
Molecular FormulaC8H3ClF2N2O3
Molecular Weight248.57 g/mol
Exact Mass247.98
IUPAC Name2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
SMILESN#Cc1cc(OC(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H3ClF2N2O3/c9-7-4(3-12)1-5(16-8(10)11)2-6(7)13(14)15/h1-2,8H
InChIKeyZAEJIIPHQOXPTQ-UHFFFAOYSA-N
XLogP2.72
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.57
LogP ≤ 52.72
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-chloro-3,5-dinitrobenzonitrile
CID 4257451
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
2-chloro-4-(difluoromethoxy)-6-nitrobenzaldehyde
CID 171005098
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
4-(difluoromethoxy)-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171027755
methyl 3-cyano-5-(difluoromethoxy)-2-hydroxybenzoate
CID 134646573
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile?
The IUPAC name of 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile (CID 19779377) is 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile?
The canonical SMILES for 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile is N#Cc1cc(OC(F)F)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile?
The InChIKey is ZAEJIIPHQOXPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N2O3/c9-7-4(3-12)1-5(16-8(10)11)2-6(7)13(14)15/h1-2,8H.
What are the key properties of 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile?
2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile has a molecular weight of 248.57 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 19779377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).