1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one

C12H15NO5 — CID 83008688

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-9(14)5-8-6-11(17-2)12(18-3)7-10(8)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyMGUZGSIEXZYDQU-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.13
Rot. Bonds6

About 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one

1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one (PubChem CID 83008688) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
PubChem CID83008688
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-9(14)5-8-6-11(17-2)12(18-3)7-10(8)13(15)16/h6-7H,4-5H2,1-3H3
InChIKeyMGUZGSIEXZYDQU-UHFFFAOYSA-N
XLogP2.13
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.13
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

chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one (CID 83008688) is 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one is CCC(=O)Cc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one?
The InChIKey is MGUZGSIEXZYDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-9(14)5-8-6-11(17-2)12(18-3)7-10(8)13(15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one?
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one has a molecular weight of 253.25 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one is sourced from PubChem (CID 83008688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).