[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate

C16H20N2O5 — CID 155551526

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate
SMILESCCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C16H20N2O5/c1-2-14(19)23-16(10-4-3-5-11-16)15(20)17-12-6-8-13(9-7-12)18(21)22/h6-9H,2-5,10-11H2,1H3,(H,17,20)
InChIKeyUODBVPNUZLRJER-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.19
Rot. Bonds5

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate (PubChem CID 155551526) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate
PubChem CID155551526
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate
SMILESCCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C16H20N2O5/c1-2-14(19)23-16(10-4-3-5-11-16)15(20)17-12-6-8-13(9-7-12)18(21)22/h6-9H,2-5,10-11H2,1H3,(H,17,20)
InChIKeyUODBVPNUZLRJER-UHFFFAOYSA-N
XLogP3.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.19
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 [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate (CID 155551526) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate is CCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate?
The InChIKey is UODBVPNUZLRJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-14(19)23-16(10-4-3-5-11-16)15(20)17-12-6-8-13(9-7-12)18(21)22/h6-9H,2-5,10-11H2,1H3,(H,17,20).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate has a molecular weight of 320.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] propanoate is sourced from PubChem (CID 155551526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).