(3-methoxy-4-nitrophenyl)methyl acetate

C10H11NO5 — CID 91727983

IUPAC(3-methoxy-4-nitrophenyl)methyl acetate
SMILESCOc1cc(COC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-7(12)16-6-8-3-4-9(11(13)14)10(5-8)15-2/h3-5H,6H2,1-2H3
InChIKeyVNMIXYBJPZEBFV-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.67
Rot. Bonds4

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

(3-methoxy-4-nitrophenyl)methyl acetate (PubChem CID 91727983) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methyl acetate
PubChem CID91727983
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(3-methoxy-4-nitrophenyl)methyl acetate
SMILESCOc1cc(COC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-7(12)16-6-8-3-4-9(11(13)14)10(5-8)15-2/h3-5H,6H2,1-2H3
InChIKeyVNMIXYBJPZEBFV-UHFFFAOYSA-N
XLogP1.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.67
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

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
CID 10523430
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methyl acetate?
The IUPAC name of (3-methoxy-4-nitrophenyl)methyl acetate (CID 91727983) is (3-methoxy-4-nitrophenyl)methyl acetate.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl acetate?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl acetate is COc1cc(COC(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl acetate?
The InChIKey is VNMIXYBJPZEBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-7(12)16-6-8-3-4-9(11(13)14)10(5-8)15-2/h3-5H,6H2,1-2H3.
What are the key properties of (3-methoxy-4-nitrophenyl)methyl acetate?
(3-methoxy-4-nitrophenyl)methyl acetate has a molecular weight of 225.20 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methyl acetate is sourced from PubChem (CID 91727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).