(2-nitro-1-prop-2-ynoxyethyl)benzene

C11H11NO3 — CID 10998150

IUPAC(2-nitro-1-prop-2-ynoxyethyl)benzene
SMILESC#CCOC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
InChIKeyGWGNWPOBGBXXGL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.65
Rot. Bonds5

About (2-nitro-1-prop-2-ynoxyethyl)benzene

(2-nitro-1-prop-2-ynoxyethyl)benzene (PubChem CID 10998150) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2-nitro-1-prop-2-ynoxyethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-prop-2-ynoxyethyl)benzene
PubChem CID10998150
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(2-nitro-1-prop-2-ynoxyethyl)benzene
SMILESC#CCOC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
InChIKeyGWGNWPOBGBXXGL-UHFFFAOYSA-N
XLogP1.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.65
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'}

Analyze (2-nitro-1-prop-2-ynoxyethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-prop-2-ynoxyethyl)benzene?
The IUPAC name of (2-nitro-1-prop-2-ynoxyethyl)benzene (CID 10998150) is (2-nitro-1-prop-2-ynoxyethyl)benzene.
What is the SMILES notation for (2-nitro-1-prop-2-ynoxyethyl)benzene?
The canonical SMILES for (2-nitro-1-prop-2-ynoxyethyl)benzene is C#CCOC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-prop-2-ynoxyethyl)benzene?
The InChIKey is GWGNWPOBGBXXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-8-15-11(9-12(13)14)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2.
What are the key properties of (2-nitro-1-prop-2-ynoxyethyl)benzene?
(2-nitro-1-prop-2-ynoxyethyl)benzene has a molecular weight of 205.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-prop-2-ynoxyethyl)benzene is sourced from PubChem (CID 10998150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).