1-(3-methoxy-4-nitrophenyl)ethanone

C9H9NO4 — CID 11679990

IUPAC1-(3-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2/h3-5H,1-2H3
InChIKeyQGZZCBCLSMAVSE-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.81
Rot. Bonds3

About 1-(3-methoxy-4-nitrophenyl)ethanone

1-(3-methoxy-4-nitrophenyl)ethanone (PubChem CID 11679990) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)ethanone
PubChem CID11679990
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1-(3-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2/h3-5H,1-2H3
InChIKeyQGZZCBCLSMAVSE-UHFFFAOYSA-N
XLogP1.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.81
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

1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)ethanone (CID 11679990) is 1-(3-methoxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)ethanone is COc1cc(C(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)ethanone?
The InChIKey is QGZZCBCLSMAVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2/h3-5H,1-2H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)ethanone?
1-(3-methoxy-4-nitrophenyl)ethanone has a molecular weight of 195.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 11679990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).