1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene

C9H7ClFNO3 — CID 13281439

IUPAC1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene
SMILESC=CCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h2,4-5H,1,3H2
InChIKeyUTBCSCYGMCFUSB-UHFFFAOYSA-N
MW231.61 g/mol
LogP2.95
Rot. Bonds4

About 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene

1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene (PubChem CID 13281439) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene
PubChem CID13281439
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Name1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene
SMILESC=CCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h2,4-5H,1,3H2
InChIKeyUTBCSCYGMCFUSB-UHFFFAOYSA-N
XLogP2.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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CID 25140
2-Chloro-5-nitroanisole
CID 70519
1-Chloro-2,5-diethoxy-4-nitrobenzene
CID 66675
1-Chloro-2-(4-nitrophenoxy)benzene
CID 16408
Fluoronitrofen
CID 26247
1-(2-Chloroethoxy)-3-nitrobenzene
CID 4304424
2-Chloro-1-methoxy-3-nitrobenzene
CID 12411827
2-Chloro-4-fluoro-5-nitrophenyl ethyl carbonate
CID 3729764
4-Chloro-2-fluoro-5-methoxyaniline
CID 185082
1-Chloro-5-fluoro-2-methoxy-4-nitrobenzene
CID 2779295
1,4-Dibutoxy-2-chloro-5-nitrobenzene
CID 66635
4-Chloro-2-fluoro-5-propargyloxyaniline
CID 13272927

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene?
The IUPAC name of 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene (CID 13281439) is 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene is C=CCOc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene?
The InChIKey is UTBCSCYGMCFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h2,4-5H,1,3H2.
What are the key properties of 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene?
1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene has a molecular weight of 231.61 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-nitro-2-prop-2-enoxybenzene is sourced from PubChem (CID 13281439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).