(2-nitro-1-phenylethyl) formate

C9H9NO4 — CID 57260888

IUPAC(2-nitro-1-phenylethyl) formate
SMILESO=COC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO4/c11-7-14-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyXKBYIJOKIOJNKM-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.18
Rot. Bonds5

About (2-nitro-1-phenylethyl) formate

(2-nitro-1-phenylethyl) formate (PubChem CID 57260888) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl) formate.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl) formate
PubChem CID57260888
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(2-nitro-1-phenylethyl) formate
SMILESO=COC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H9NO4/c11-7-14-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyXKBYIJOKIOJNKM-UHFFFAOYSA-N
XLogP1.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-nitro-1-phenylethyl) formate with MolForge

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

Launch Full Analysis

Related Compounds

(2-nitro-1-phenylethyl) nitrite
CID 163739993
(2-nitro-1-phenylethyl)benzene
CID 11521460
[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate
CID 174686649
1-phenylpentyl formate
CID 54289292
4-nitro-3-phenylbutanal
CID 75046041
(2-nitro-1-prop-2-ynoxyethyl)benzene
CID 10998150
(3-methyl-1-phenylbut-3-enyl) formate
CID 143506419
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
1-phenylheptyl formate
CID 174746901
1-phenylnonyl formate
CID 174585088
1-phenyldodecyl formate
CID 91598065

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl) formate?
The IUPAC name of (2-nitro-1-phenylethyl) formate (CID 57260888) is (2-nitro-1-phenylethyl) formate.
What is the SMILES notation for (2-nitro-1-phenylethyl) formate?
The canonical SMILES for (2-nitro-1-phenylethyl) formate is O=COC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl) formate?
The InChIKey is XKBYIJOKIOJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-7-14-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2.
What are the key properties of (2-nitro-1-phenylethyl) formate?
(2-nitro-1-phenylethyl) formate has a molecular weight of 195.17 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl) formate is sourced from PubChem (CID 57260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).