[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate

C18H19NO4 — CID 23010846

IUPAC[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO4/c1-4-18(2,3)14-8-10-16(11-9-14)23-17(20)13-6-5-7-15(12-13)19(21)22/h5-12H,4H2,1-3H3
InChIKeySBTHWVAETZEXKB-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.50
Rot. Bonds5

About [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate

[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate (PubChem CID 23010846) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
PubChem CID23010846
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19NO4/c1-4-18(2,3)14-8-10-16(11-9-14)23-17(20)13-6-5-7-15(12-13)19(21)22/h5-12H,4H2,1-3H3
InChIKeySBTHWVAETZEXKB-UHFFFAOYSA-N
XLogP4.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate (CID 23010846) is [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate is CCC(C)(C)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate?
The InChIKey is SBTHWVAETZEXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-18(2,3)14-8-10-16(11-9-14)23-17(20)13-6-5-7-15(12-13)19(21)22/h5-12H,4H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate?
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate has a molecular weight of 313.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 23010846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).