benzyl 4-(dimethylamino)-3-nitrobenzoate

C16H16N2O4 — CID 7257310

IUPACbenzyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-17(2)14-9-8-13(10-15(14)18(20)21)16(19)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBOKISFRWYOVSMB-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.02
Rot. Bonds5

About benzyl 4-(dimethylamino)-3-nitrobenzoate

benzyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257310) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257310
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namebenzyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-17(2)14-9-8-13(10-15(14)18(20)21)16(19)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBOKISFRWYOVSMB-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.02
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

(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
2-(4-fluorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261702
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-nitrobenzoate (CID 7257310) is benzyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is BOKISFRWYOVSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17(2)14-9-8-13(10-15(14)18(20)21)16(19)22-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of benzyl 4-(dimethylamino)-3-nitrobenzoate?
benzyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).