(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate

C17H17NO4 — CID 787315

IUPAC(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO4/c1-11(2)13-9-8-12(3)10-16(13)22-17(19)14-6-4-5-7-15(14)18(20)21/h4-11H,1-3H3
InChIKeySQKSEYIBVLDCAV-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.25
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate

(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate (PubChem CID 787315) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
PubChem CID787315
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO4/c1-11(2)13-9-8-12(3)10-16(13)22-17(19)14-6-4-5-7-15(14)18(20)21/h4-11H,1-3H3
InChIKeySQKSEYIBVLDCAV-UHFFFAOYSA-N
XLogP4.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.25
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

(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931287
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(5-methyl-2-propan-2-ylphenyl) 2-hydroxybenzoate;phenol;2-phenylphenol
CID 157139383
(2R)-N-(2-methyl-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100746908
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
(2R)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206084
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate (CID 787315) is (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate is Cc1ccc(C(C)C)c(OC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate?
The InChIKey is SQKSEYIBVLDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(2)13-9-8-12(3)10-16(13)22-17(19)14-6-4-5-7-15(14)18(20)21/h4-11H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate?
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate has a molecular weight of 299.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate is sourced from PubChem (CID 787315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).