(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile

C9H3ClF2N2O2 — CID 107122535

IUPAC(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H3ClF2N2O2/c10-7(1-2-13)6-3-5(11)4-8(9(6)12)14(15)16/h1,3-4H/b7-1-
InChIKeyZUBOHRHWNHIHFW-XFSBKJJWSA-N
MW244.58 g/mol
LogP2.98
Rot. Bonds2

About (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile

(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile (PubChem CID 107122535) has the molecular formula C9H3ClF2N2O2 and a molecular weight of 244.58 g/mol. Its IUPAC name is (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile
PubChem CID107122535
Molecular FormulaC9H3ClF2N2O2
Molecular Weight244.58 g/mol
Exact Mass243.99
IUPAC Name(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\Cl)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H3ClF2N2O2/c10-7(1-2-13)6-3-5(11)4-8(9(6)12)14(15)16/h1,3-4H/b7-1-
InChIKeyZUBOHRHWNHIHFW-XFSBKJJWSA-N
XLogP2.98
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.58
LogP ≤ 52.98
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
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
N-(3-cyanothiophen-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121859
N-(5-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107595745
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
CID 76986065
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile (CID 107122535) is (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile is N#C/C=C(\Cl)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZUBOHRHWNHIHFW-XFSBKJJWSA-N. The full InChI is InChI=1S/C9H3ClF2N2O2/c10-7(1-2-13)6-3-5(11)4-8(9(6)12)14(15)16/h1,3-4H/b7-1-.
What are the key properties of (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile?
(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 244.58 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 107122535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).