(3-methyl-4-nitrophenyl)methyl acetate

C10H11NO4 — CID 70952756

IUPAC(3-methyl-4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11NO4/c1-7-5-9(6-15-8(2)12)3-4-10(7)11(13)14/h3-5H,6H2,1-2H3
InChIKeyMKRWAOSEBGVLFG-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.97
Rot. Bonds3

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

(3-methyl-4-nitrophenyl)methyl acetate (PubChem CID 70952756) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)methyl acetate
PubChem CID70952756
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(3-methyl-4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11NO4/c1-7-5-9(6-15-8(2)12)3-4-10(7)11(13)14/h3-5H,6H2,1-2H3
InChIKeyMKRWAOSEBGVLFG-UHFFFAOYSA-N
XLogP1.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
(3-methyl-4-nitrophenyl)methyl 1-ethylpyrazole-4-carboxylate
CID 86786191
1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720241
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)methyl acetate?
The IUPAC name of (3-methyl-4-nitrophenyl)methyl acetate (CID 70952756) is (3-methyl-4-nitrophenyl)methyl acetate.
What is the SMILES notation for (3-methyl-4-nitrophenyl)methyl acetate?
The canonical SMILES for (3-methyl-4-nitrophenyl)methyl acetate is CC(=O)OCc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3-methyl-4-nitrophenyl)methyl acetate?
The InChIKey is MKRWAOSEBGVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-7-5-9(6-15-8(2)12)3-4-10(7)11(13)14/h3-5H,6H2,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl)methyl acetate?
(3-methyl-4-nitrophenyl)methyl acetate has a molecular weight of 209.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)methyl acetate is sourced from PubChem (CID 70952756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).