(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate

C18H20N2O6 — CID 159369560

IUPAC(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(N)cc1.CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4.C9H11NO2/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13;1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3;2-5H,6,10H2,1H3
InChIKeyLJOMRMMHSXGUKN-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.99
Rot. Bonds5

About (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate

(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate (PubChem CID 159369560) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
PubChem CID159369560
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(N)cc1.CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4.C9H11NO2/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13;1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3;2-5H,6,10H2,1H3
InChIKeyLJOMRMMHSXGUKN-UHFFFAOYSA-N
XLogP2.99
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
methanamine;4-nitroaniline
CID 22708932
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(3,4-dinitrophenyl)methyl acetate
CID 152629976
5-(4-nitrophenyl)pentyl acetate
CID 101451915
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate?
The IUPAC name of (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate (CID 159369560) is (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate.
What is the SMILES notation for (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate?
The canonical SMILES for (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate is CC(=O)OCc1ccc(N)cc1.CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate?
The InChIKey is LJOMRMMHSXGUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C9H11NO2/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13;1-7(11)12-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3;2-5H,6,10H2,1H3.
What are the key properties of (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate?
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate has a molecular weight of 360.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate is sourced from PubChem (CID 159369560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).