[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate

C20H19N3O7 — CID 155561205

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c24-18(16-6-2-3-7-17(16)23(28)29)30-20(12-4-1-5-13-20)19(25)21-14-8-10-15(11-9-14)22(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,21,25)
InChIKeyLKKTVGAHPCITKC-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.00
Rot. Bonds6

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate (PubChem CID 155561205) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate
PubChem CID155561205
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c24-18(16-6-2-3-7-17(16)23(28)29)30-20(12-4-1-5-13-20)19(25)21-14-8-10-15(11-9-14)22(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,21,25)
InChIKeyLKKTVGAHPCITKC-UHFFFAOYSA-N
XLogP4.00
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate (CID 155561205) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate is O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate?
The InChIKey is LKKTVGAHPCITKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-18(16-6-2-3-7-17(16)23(28)29)30-20(12-4-1-5-13-20)19(25)21-14-8-10-15(11-9-14)22(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,21,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate has a molecular weight of 413.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate is sourced from PubChem (CID 155561205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).