[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate

C11H12N2O4 — CID 102270130

IUPAC[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
SMILESCC/N=C(\OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-3-12-11(17-8(2)14)9-4-6-10(7-5-9)13(15)16/h4-7H,3H2,1-2H3/b12-11-
InChIKeyBNYFIRYXVHHYPQ-QXMHVHEDSA-N
MW236.23 g/mol
LogP1.92
Rot. Bonds3

About [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate

[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate (PubChem CID 102270130) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate.

Molecular Properties

Compound Name[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
PubChem CID102270130
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
SMILESCC/N=C(\OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-3-12-11(17-8(2)14)9-4-6-10(7-5-9)13(15)16/h4-7H,3H2,1-2H3/b12-11-
InChIKeyBNYFIRYXVHHYPQ-QXMHVHEDSA-N
XLogP1.92
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
CID 102270129
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432
acetyl acetate;nitrobenzene
CID 172833883
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
acetyloxymethyl 4-nitrobenzoate
CID 141015778
acetyl 2-diazo-2-(4-nitrophenyl)acetate
CID 72988257
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
methyl 4-nitro-N-(1,2,2-trichloroethenyl)benzenecarboximidate
CID 71443956

Frequently Asked Questions

What is the IUPAC name of [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate?
The IUPAC name of [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate (CID 102270130) is [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate.
What is the SMILES notation for [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate?
The canonical SMILES for [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate is CC/N=C(\OC(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate?
The InChIKey is BNYFIRYXVHHYPQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-12-11(17-8(2)14)9-4-6-10(7-5-9)13(15)16/h4-7H,3H2,1-2H3/b12-11-.
What are the key properties of [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate?
[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate has a molecular weight of 236.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate is sourced from PubChem (CID 102270130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).