(4-methylphenyl)methyl 3,5-dinitrobenzoate

C15H12N2O6 — CID 101152579

IUPAC(4-methylphenyl)methyl 3,5-dinitrobenzoate
SMILESCc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O6/c1-10-2-4-11(5-3-10)9-23-15(18)12-6-13(16(19)20)8-14(7-12)17(21)22/h2-8H,9H2,1H3
InChIKeyCVNLZGZHSZFNKA-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.17
Rot. Bonds5

About (4-methylphenyl)methyl 3,5-dinitrobenzoate

(4-methylphenyl)methyl 3,5-dinitrobenzoate (PubChem CID 101152579) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3,5-dinitrobenzoate
PubChem CID101152579
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name(4-methylphenyl)methyl 3,5-dinitrobenzoate
SMILESCc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O6/c1-10-2-4-11(5-3-10)9-23-15(18)12-6-13(16(19)20)8-14(7-12)17(21)22/h2-8H,9H2,1H3
InChIKeyCVNLZGZHSZFNKA-UHFFFAOYSA-N
XLogP3.17
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3,5-dinitrobenzoate?
The IUPAC name of (4-methylphenyl)methyl 3,5-dinitrobenzoate (CID 101152579) is (4-methylphenyl)methyl 3,5-dinitrobenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 3,5-dinitrobenzoate?
The canonical SMILES for (4-methylphenyl)methyl 3,5-dinitrobenzoate is Cc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3,5-dinitrobenzoate?
The InChIKey is CVNLZGZHSZFNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-10-2-4-11(5-3-10)9-23-15(18)12-6-13(16(19)20)8-14(7-12)17(21)22/h2-8H,9H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3,5-dinitrobenzoate?
(4-methylphenyl)methyl 3,5-dinitrobenzoate has a molecular weight of 316.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 101152579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).