(3-carbamoyl-5-nitrophenyl) acetate

C9H8N2O5 — CID 165120816

IUPAC(3-carbamoyl-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c1-5(12)16-8-3-6(9(10)13)2-7(4-8)11(14)15/h2-4H,1H3,(H2,10,13)
InChIKeyIOJUNWNVAVKRBA-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.62
Rot. Bonds3

About (3-carbamoyl-5-nitrophenyl) acetate

(3-carbamoyl-5-nitrophenyl) acetate (PubChem CID 165120816) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is (3-carbamoyl-5-nitrophenyl) acetate.

Molecular Properties

Compound Name(3-carbamoyl-5-nitrophenyl) acetate
PubChem CID165120816
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name(3-carbamoyl-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c1-5(12)16-8-3-6(9(10)13)2-7(4-8)11(14)15/h2-4H,1H3,(H2,10,13)
InChIKeyIOJUNWNVAVKRBA-UHFFFAOYSA-N
XLogP0.62
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dinitrobenzamide;hydrochloride
CID 172864761
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
chloro 3-methoxy-5-nitrobenzoate
CID 140756231
3,5-dinitrobenzamide;triethoxy(propyl)silane
CID 158915248
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
3-(2-cyanoethenyl)-5-nitrobenzamide
CID 169484216
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
CID 57465046
CID 57465046
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5-nitrophenyl) acetate?
The IUPAC name of (3-carbamoyl-5-nitrophenyl) acetate (CID 165120816) is (3-carbamoyl-5-nitrophenyl) acetate.
What is the SMILES notation for (3-carbamoyl-5-nitrophenyl) acetate?
The canonical SMILES for (3-carbamoyl-5-nitrophenyl) acetate is CC(=O)Oc1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-carbamoyl-5-nitrophenyl) acetate?
The InChIKey is IOJUNWNVAVKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-5(12)16-8-3-6(9(10)13)2-7(4-8)11(14)15/h2-4H,1H3,(H2,10,13).
What are the key properties of (3-carbamoyl-5-nitrophenyl) acetate?
(3-carbamoyl-5-nitrophenyl) acetate has a molecular weight of 224.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-5-nitrophenyl) acetate is sourced from PubChem (CID 165120816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).