(chloro-nitro-prop-2-ynoxymethyl)benzene

C10H8ClNO3 — CID 21439188

IUPAC(chloro-nitro-prop-2-ynoxymethyl)benzene
SMILESC#CCOC(Cl)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c1-2-8-15-10(11,12(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyZGGWUHLFOMMACS-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.96
Rot. Bonds4

About (chloro-nitro-prop-2-ynoxymethyl)benzene

(chloro-nitro-prop-2-ynoxymethyl)benzene (PubChem CID 21439188) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is (chloro-nitro-prop-2-ynoxymethyl)benzene.

Molecular Properties

Compound Name(chloro-nitro-prop-2-ynoxymethyl)benzene
PubChem CID21439188
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name(chloro-nitro-prop-2-ynoxymethyl)benzene
SMILESC#CCOC(Cl)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c1-2-8-15-10(11,12(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyZGGWUHLFOMMACS-UHFFFAOYSA-N
XLogP1.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (chloro-nitro-prop-2-ynoxymethyl)benzene?
The IUPAC name of (chloro-nitro-prop-2-ynoxymethyl)benzene (CID 21439188) is (chloro-nitro-prop-2-ynoxymethyl)benzene.
What is the SMILES notation for (chloro-nitro-prop-2-ynoxymethyl)benzene?
The canonical SMILES for (chloro-nitro-prop-2-ynoxymethyl)benzene is C#CCOC(Cl)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (chloro-nitro-prop-2-ynoxymethyl)benzene?
The InChIKey is ZGGWUHLFOMMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-2-8-15-10(11,12(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of (chloro-nitro-prop-2-ynoxymethyl)benzene?
(chloro-nitro-prop-2-ynoxymethyl)benzene has a molecular weight of 225.63 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (chloro-nitro-prop-2-ynoxymethyl)benzene is sourced from PubChem (CID 21439188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).