[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H21N3O6 — CID 7807700

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c21-15(19-13-8-4-5-9-14(13)20(24)25)11-26-16(22)10-18-17(23)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)(H,19,21)
InChIKeyAZRZWBTYRQRCBF-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.77
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 7807700) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID7807700
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c21-15(19-13-8-4-5-9-14(13)20(24)25)11-26-16(22)10-18-17(23)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)(H,19,21)
InChIKeyAZRZWBTYRQRCBF-UHFFFAOYSA-N
XLogP1.77
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807697
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807689
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2098588
N-[2-[2-(2-nitrobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925375
[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065578
[2-(4-chloroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547405
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547362
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547340

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 7807700) is [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is AZRZWBTYRQRCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-15(19-13-8-4-5-9-14(13)20(24)25)11-26-16(22)10-18-17(23)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,23)(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 363.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 7807700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).