[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate

C17H22N2O5 — CID 3288515

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C
InChIInChI=1S/C17H22N2O5/c1-11-6-5-8-14(12(11)2)18-16(20)10-24-17(21)13-7-3-4-9-15(13)19(22)23/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,18,20)
InChIKeyVJCXDYYRMJTACP-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.69
Rot. Bonds5

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 3288515) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID3288515
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C
InChIInChI=1S/C17H22N2O5/c1-11-6-5-8-14(12(11)2)18-16(20)10-24-17(21)13-7-3-4-9-15(13)19(22)23/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,18,20)
InChIKeyVJCXDYYRMJTACP-UHFFFAOYSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate (CID 3288515) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate is CC1CCCC(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is VJCXDYYRMJTACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-6-5-8-14(12(11)2)18-16(20)10-24-17(21)13-7-3-4-9-15(13)19(22)23/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,18,20).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 3288515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).