(4-nitrophenyl)methyl 3-(dimethylamino)benzoate

C16H16N2O4 — CID 2365158

IUPAC(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O4/c1-17(2)15-5-3-4-13(10-15)16(19)22-11-12-6-8-14(9-7-12)18(20)21/h3-10H,11H2,1-2H3
InChIKeyDDFQJZYAZYIHIH-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.02
Rot. Bonds5

About (4-nitrophenyl)methyl 3-(dimethylamino)benzoate

(4-nitrophenyl)methyl 3-(dimethylamino)benzoate (PubChem CID 2365158) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
PubChem CID2365158
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O4/c1-17(2)15-5-3-4-13(10-15)16(19)22-11-12-6-8-14(9-7-12)18(20)21/h3-10H,11H2,1-2H3
InChIKeyDDFQJZYAZYIHIH-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-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(dimethylamino)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(dimethylamino)benzoate (CID 2365158) is (4-nitrophenyl)methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(dimethylamino)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(dimethylamino)benzoate?
The InChIKey is DDFQJZYAZYIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17(2)15-5-3-4-13(10-15)16(19)22-11-12-6-8-14(9-7-12)18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-(dimethylamino)benzoate?
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate 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 (4-nitrophenyl)methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 2365158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).