(1-nitro-2-phenylethoxy)methyl formate

C10H11NO5 — CID 87263227

IUPAC(1-nitro-2-phenylethoxy)methyl formate
SMILESO=COCOC(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c12-7-15-8-16-10(11(13)14)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyHVIAAGJXIGFIAD-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.98
Rot. Bonds7

About (1-nitro-2-phenylethoxy)methyl formate

(1-nitro-2-phenylethoxy)methyl formate (PubChem CID 87263227) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (1-nitro-2-phenylethoxy)methyl formate.

Molecular Properties

Compound Name(1-nitro-2-phenylethoxy)methyl formate
PubChem CID87263227
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(1-nitro-2-phenylethoxy)methyl formate
SMILESO=COCOC(Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c12-7-15-8-16-10(11(13)14)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyHVIAAGJXIGFIAD-UHFFFAOYSA-N
XLogP0.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1,3-diphenylpropan-2-yl formate
CID 122547977
N-[1-nitro-2-(3-phenylphenyl)ethyl]formamide
CID 88788472
(2-methyl-1-phenylpropan-2-yl)oxymethyl formate
CID 87065928
(2,2-dinitro-2-phenylethyl) formate
CID 56982409
ethylbenzene;ethyl formate
CID 123765960
2-(methoxymethoxy)propylbenzene
CID 11367357
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-nitro-4-phenylbutane-1,3-diol
CID 174640463
1,2,3,4,5-pentanitro-6-(1-nitro-2-phenylethyl)benzene
CID 86737461
[(2S)-3-methyl-2,3-dinitrobutyl]benzene
CID 139191100
(2-nitro-1-phenylethyl) formate
CID 57260888

Frequently Asked Questions

What is the IUPAC name of (1-nitro-2-phenylethoxy)methyl formate?
The IUPAC name of (1-nitro-2-phenylethoxy)methyl formate (CID 87263227) is (1-nitro-2-phenylethoxy)methyl formate.
What is the SMILES notation for (1-nitro-2-phenylethoxy)methyl formate?
The canonical SMILES for (1-nitro-2-phenylethoxy)methyl formate is O=COCOC(Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (1-nitro-2-phenylethoxy)methyl formate?
The InChIKey is HVIAAGJXIGFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-7-15-8-16-10(11(13)14)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2.
What are the key properties of (1-nitro-2-phenylethoxy)methyl formate?
(1-nitro-2-phenylethoxy)methyl formate has a molecular weight of 225.20 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitro-2-phenylethoxy)methyl formate is sourced from PubChem (CID 87263227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).