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

C9H5ClFNO3 — CID 13281441

IUPAC1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H5ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h1,4-5H,3H2
InChIKeyJBOLLKBDFUZSRY-UHFFFAOYSA-N
MW229.59 g/mol
LogP2.40
Rot. Bonds3

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

1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene (PubChem CID 13281441) has the molecular formula C9H5ClFNO3 and a molecular weight of 229.59 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene
PubChem CID13281441
Molecular FormulaC9H5ClFNO3
Molecular Weight229.59 g/mol
Exact Mass228.99
IUPAC Name1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene
SMILESC#CCOc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H5ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h1,4-5H,3H2
InChIKeyJBOLLKBDFUZSRY-UHFFFAOYSA-N
XLogP2.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene?
The IUPAC name of 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene (CID 13281441) is 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene is C#CCOc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene?
The InChIKey is JBOLLKBDFUZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO3/c1-2-3-15-9-5-8(12(13)14)7(11)4-6(9)10/h1,4-5H,3H2.
What are the key properties of 1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene?
1-chloro-5-fluoro-4-nitro-2-prop-2-ynoxybenzene has a molecular weight of 229.59 g/mol, XLogP of 2.40, 3 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-ynoxybenzene is sourced from PubChem (CID 13281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).