ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate

C11H13FN2O5 — CID 165120795

IUPACethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
SMILESCC.CC(=O)Oc1ccc(C(=O)NF)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O5.C2H6/c1-5(13)17-8-3-2-6(9(14)11-10)4-7(8)12(15)16;1-2/h2-4H,1H3,(H,11,14);1-2H3
InChIKeyZLZFTVSLHXGHJM-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.16
Rot. Bonds3

About ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate

ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate (PubChem CID 165120795) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate.

Molecular Properties

Compound Nameethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
PubChem CID165120795
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Nameethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate
SMILESCC.CC(=O)Oc1ccc(C(=O)NF)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O5.C2H6/c1-5(13)17-8-3-2-6(9(14)11-10)4-7(8)12(15)16;1-2/h2-4H,1H3,(H,11,14);1-2H3
InChIKeyZLZFTVSLHXGHJM-UHFFFAOYSA-N
XLogP2.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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-acetyloxy-3-nitrophenyl)boronic acid
CID 46739834
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
4-ethoxy-3-nitro-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9393143
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
bis[2-nitro-4-(4-nitrobenzoyl)phenyl] propanedioate
CID 87546426
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
3-[2-nitro-4-(4-nitrobenzoyl)phenoxy]-3-oxopropanoate
CID 86633366

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate?
The IUPAC name of ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate (CID 165120795) is ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate.
What is the SMILES notation for ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate?
The canonical SMILES for ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate is CC.CC(=O)Oc1ccc(C(=O)NF)cc1[N+](=O)[O-].
What is the InChIKey of ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate?
The InChIKey is ZLZFTVSLHXGHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O5.C2H6/c1-5(13)17-8-3-2-6(9(14)11-10)4-7(8)12(15)16;1-2/h2-4H,1H3,(H,11,14);1-2H3.
What are the key properties of ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate?
ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate has a molecular weight of 272.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(fluorocarbamoyl)-2-nitrophenyl] acetate is sourced from PubChem (CID 165120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).