(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate

C17H18N2O4 — CID 7261733

IUPAC(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-4-6-13(7-5-12)11-23-17(20)14-8-9-15(18(2)3)16(10-14)19(21)22/h4-10H,11H2,1-3H3
InChIKeyHSOYHVMWBHBUBD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.33
Rot. Bonds5

About (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate

(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261733) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261733
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-4-6-13(7-5-12)11-23-17(20)14-8-9-15(18(2)3)16(10-14)19(21)22/h4-10H,11H2,1-3H3
InChIKeyHSOYHVMWBHBUBD-UHFFFAOYSA-N
XLogP3.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
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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Related Compounds

benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate (CID 7261733) is (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate is Cc1ccc(COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is HSOYHVMWBHBUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-4-6-13(7-5-12)11-23-17(20)14-8-9-15(18(2)3)16(10-14)19(21)22/h4-10H,11H2,1-3H3.
What are the key properties of (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate?
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).