(1-nitro-1-phenylpropyl) formate

C10H11NO4 — CID 91068475

IUPAC(1-nitro-1-phenylpropyl) formate
SMILESCCC(OC=O)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-10(11(13)14,15-8-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyYYJUTLMGVBVALB-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.70
Rot. Bonds5

About (1-nitro-1-phenylpropyl) formate

(1-nitro-1-phenylpropyl) formate (PubChem CID 91068475) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (1-nitro-1-phenylpropyl) formate.

Molecular Properties

Compound Name(1-nitro-1-phenylpropyl) formate
PubChem CID91068475
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(1-nitro-1-phenylpropyl) formate
SMILESCCC(OC=O)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-10(11(13)14,15-8-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyYYJUTLMGVBVALB-UHFFFAOYSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (1-nitro-1-phenylpropyl) formate?
The IUPAC name of (1-nitro-1-phenylpropyl) formate (CID 91068475) is (1-nitro-1-phenylpropyl) formate.
What is the SMILES notation for (1-nitro-1-phenylpropyl) formate?
The canonical SMILES for (1-nitro-1-phenylpropyl) formate is CCC(OC=O)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (1-nitro-1-phenylpropyl) formate?
The InChIKey is YYJUTLMGVBVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-10(11(13)14,15-8-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of (1-nitro-1-phenylpropyl) formate?
(1-nitro-1-phenylpropyl) formate has a molecular weight of 209.20 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitro-1-phenylpropyl) formate is sourced from PubChem (CID 91068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).