(3-amino-4-nitrophenyl)methyl acetate

C9H10N2O4 — CID 139087347

IUPAC(3-amino-4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H10N2O4/c1-6(12)15-5-7-2-3-9(11(13)14)8(10)4-7/h2-4H,5,10H2,1H3
InChIKeyYYDBPVHDDGDKGM-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.24
Rot. Bonds3

About (3-amino-4-nitrophenyl)methyl acetate

(3-amino-4-nitrophenyl)methyl acetate (PubChem CID 139087347) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (3-amino-4-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(3-amino-4-nitrophenyl)methyl acetate
PubChem CID139087347
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(3-amino-4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H10N2O4/c1-6(12)15-5-7-2-3-9(11(13)14)8(10)4-7/h2-4H,5,10H2,1H3
InChIKeyYYDBPVHDDGDKGM-UHFFFAOYSA-N
XLogP1.24
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
5-(bromomethyl)-2-nitroaniline
CID 91281437
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487
3-amino-4-nitrophenol;ethane
CID 142035460
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-nitrophenyl)methyl acetate?
The IUPAC name of (3-amino-4-nitrophenyl)methyl acetate (CID 139087347) is (3-amino-4-nitrophenyl)methyl acetate.
What is the SMILES notation for (3-amino-4-nitrophenyl)methyl acetate?
The canonical SMILES for (3-amino-4-nitrophenyl)methyl acetate is CC(=O)OCc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of (3-amino-4-nitrophenyl)methyl acetate?
The InChIKey is YYDBPVHDDGDKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6(12)15-5-7-2-3-9(11(13)14)8(10)4-7/h2-4H,5,10H2,1H3.
What are the key properties of (3-amino-4-nitrophenyl)methyl acetate?
(3-amino-4-nitrophenyl)methyl acetate has a molecular weight of 210.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-nitrophenyl)methyl acetate is sourced from PubChem (CID 139087347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).