(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile

C9H4F2N2O2 — CID 142393352

IUPAC(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H4F2N2O2/c10-7-5-9(13(14)15)8(11)4-6(7)2-1-3-12/h1-2,4-5H/b2-1+
InChIKeyKBMNFSICNMKUDJ-OWOJBTEDSA-N
MW210.14 g/mol
LogP2.41
Rot. Bonds2

About (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile

(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile (PubChem CID 142393352) has the molecular formula C9H4F2N2O2 and a molecular weight of 210.14 g/mol. Its IUPAC name is (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
PubChem CID142393352
Molecular FormulaC9H4F2N2O2
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H4F2N2O2/c10-7-5-9(13(14)15)8(11)4-6(7)2-1-3-12/h1-2,4-5H/b2-1+
InChIKeyKBMNFSICNMKUDJ-OWOJBTEDSA-N
XLogP2.41
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 52.41
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

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enenitrile
CID 169483962
1-ethenyl-2,4-difluoro-5-nitrobenzene
CID 15856683
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
CID 169459616
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile (CID 142393352) is (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile is N#C/C=C/c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile?
The InChIKey is KBMNFSICNMKUDJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H4F2N2O2/c10-7-5-9(13(14)15)8(11)4-6(7)2-1-3-12/h1-2,4-5H/b2-1+.
What are the key properties of (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile?
(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile has a molecular weight of 210.14 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 142393352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).