ethyl acetate;2-nitro-N-phenylacetamide

C12H16N2O5 — CID 22005956

IUPACethyl acetate;2-nitro-N-phenylacetamide
SMILESCCOC(C)=O.O=C(C[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C8H8N2O3.C4H8O2/c11-8(6-10(12)13)9-7-4-2-1-3-5-7;1-3-6-4(2)5/h1-5H,6H2,(H,9,11);3H2,1-2H3
InChIKeyRXICGOCCCXGNMW-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.47
Rot. Bonds4

About ethyl acetate;2-nitro-N-phenylacetamide

ethyl acetate;2-nitro-N-phenylacetamide (PubChem CID 22005956) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl acetate;2-nitro-N-phenylacetamide.

Molecular Properties

Compound Nameethyl acetate;2-nitro-N-phenylacetamide
PubChem CID22005956
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl acetate;2-nitro-N-phenylacetamide
SMILESCCOC(C)=O.O=C(C[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C8H8N2O3.C4H8O2/c11-8(6-10(12)13)9-7-4-2-1-3-5-7;1-3-6-4(2)5/h1-5H,6H2,(H,9,11);3H2,1-2H3
InChIKeyRXICGOCCCXGNMW-UHFFFAOYSA-N
XLogP1.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.47
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'}

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Related Compounds

ethyl 3-anilino-3-oxopropanoate
CID 3016808
2-nitro-N-(4-propoxyphenyl)acetamide
CID 174418161
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
2-(ethoxyamino)-N-phenylacetamide
CID 60702684
(6-anilino-6-oxohexyl) acetate
CID 154158064
3,3-dimethyl-4-nitro-N-phenylbutanamide
CID 54404387
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
3-oxo-N-phenylbutanamide
CID 161275903
4-ethoxy-N-phenylbutanamide
CID 112728021
2-nitroethyl N-phenylcarbamate
CID 154110399
ethyl 2-(2-anilino-2-oxoethyl)benzoate
CID 23621943

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-nitro-N-phenylacetamide?
The IUPAC name of ethyl acetate;2-nitro-N-phenylacetamide (CID 22005956) is ethyl acetate;2-nitro-N-phenylacetamide.
What is the SMILES notation for ethyl acetate;2-nitro-N-phenylacetamide?
The canonical SMILES for ethyl acetate;2-nitro-N-phenylacetamide is CCOC(C)=O.O=C(C[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of ethyl acetate;2-nitro-N-phenylacetamide?
The InChIKey is RXICGOCCCXGNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.C4H8O2/c11-8(6-10(12)13)9-7-4-2-1-3-5-7;1-3-6-4(2)5/h1-5H,6H2,(H,9,11);3H2,1-2H3.
What are the key properties of ethyl acetate;2-nitro-N-phenylacetamide?
ethyl acetate;2-nitro-N-phenylacetamide has a molecular weight of 268.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-nitro-N-phenylacetamide is sourced from PubChem (CID 22005956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).