(3-nitrophenyl) acetate

C8H7NO4 — CID 15207

IUPAC(3-nitrophenyl) acetate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3
InChIKeyHRMRLUUZPLAPAS-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.52
Rot. Bonds2

About (3-nitrophenyl) acetate

(3-nitrophenyl) acetate (PubChem CID 15207) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (3-nitrophenyl) acetate.

Molecular Properties

Compound Name(3-nitrophenyl) acetate
PubChem CID15207
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(3-nitrophenyl) acetate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3
InChIKeyHRMRLUUZPLAPAS-UHFFFAOYSA-N
XLogP1.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-Nitrophenyl Acetate
CID 13243
4-Nitrophenyl butyrate
CID 75834
Benzene, 1-methoxy-3,5-dinitro-
CID 79231
4-Nitrophenyloctanoate
CID 97416
3-Nitroanisole
CID 11140
Acetic acid, 2-nitrophenyl ester
CID 11890
4-Nitrophenyl hexanoate
CID 567162
(3-Nitrophenoxy)acetic acid
CID 74656
4-Nitrophenyl 2,2-dimethylpropanoate
CID 77859
4-Nitrophenyl chloroacetate
CID 94917
Acetic acid, 2-bromo-, 4-nitrophenyl ester
CID 100667
p-Nitrophenyl iodoacetate
CID 160197

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) acetate?
The IUPAC name of (3-nitrophenyl) acetate (CID 15207) is (3-nitrophenyl) acetate.
What is the SMILES notation for (3-nitrophenyl) acetate?
The canonical SMILES for (3-nitrophenyl) acetate is CC(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) acetate?
The InChIKey is HRMRLUUZPLAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3.
What are the key properties of (3-nitrophenyl) acetate?
(3-nitrophenyl) acetate has a molecular weight of 181.15 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) acetate is sourced from PubChem (CID 15207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).