(2-nitro-1-phenylethyl) acetate

C10H11NO4 — CID 10798443

IUPAC(2-nitro-1-phenylethyl) acetate
SMILESCC(=O)OC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4/c1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyKLRRMXJMKKIHRU-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.57
Rot. Bonds4

About (2-nitro-1-phenylethyl) acetate

(2-nitro-1-phenylethyl) acetate (PubChem CID 10798443) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl) acetate
PubChem CID10798443
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(2-nitro-1-phenylethyl) acetate
SMILESCC(=O)OC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4/c1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyKLRRMXJMKKIHRU-UHFFFAOYSA-N
XLogP1.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-2-nitro-1,3-diacetoxypropane
CID 106664
Benzyl 2-nitroacetate
CID 321455
Phenethylamine, beta-acetoxy-N,N-dimethyl-
CID 3050593
Fenitropan
CID 93358
1-(o-Fluorophenyl)-2-nitro-propyl acetate
CID 12050621
Benzyl difluoronitroacetate
CID 129807994
O-acetylphenylpropanolamine
CID 12480140
3-(4-Fluorophenyl)-2-methyl-2-nitrooxirane
CID 78158671
2-Ethyl-3-(4-fluorophenyl)-2-nitrooxirane
CID 78158956
Benzene, [(2-nitroethoxy)methyl]-
CID 10678963
(2-Nitro-1-phenylethyl) nitrate
CID 10680026
(+/-)-threo-1-Phenyl-2-nitro-1,3-diacetoxypropane
CID 90474545

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl) acetate?
The IUPAC name of (2-nitro-1-phenylethyl) acetate (CID 10798443) is (2-nitro-1-phenylethyl) acetate.
What is the SMILES notation for (2-nitro-1-phenylethyl) acetate?
The canonical SMILES for (2-nitro-1-phenylethyl) acetate is CC(=O)OC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl) acetate?
The InChIKey is KLRRMXJMKKIHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of (2-nitro-1-phenylethyl) acetate?
(2-nitro-1-phenylethyl) acetate has a molecular weight of 209.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl) acetate is sourced from PubChem (CID 10798443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).