1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone

C12H11NO5 — CID 121015310

IUPAC1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
SMILESC#CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC
InChIInChI=1S/C12H11NO5/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3/h1,6-7H,5H2,2-3H3
InChIKeyHTWKHXBPNMWHQA-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.82
Rot. Bonds5

About 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone

1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone (PubChem CID 121015310) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
PubChem CID121015310
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
SMILESC#CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC
InChIInChI=1S/C12H11NO5/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3/h1,6-7H,5H2,2-3H3
InChIKeyHTWKHXBPNMWHQA-UHFFFAOYSA-N
XLogP1.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.82
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[4-(2-azidoethoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 59523504
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
3-(4-acetyl-2-methoxy-5-nitrophenoxy)propyl acetate;3-(4-acetyl-2-methoxyphenoxy)propyl acetate
CID 67588721
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
2-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoyloxy]ethyl 2-bromo-2-methylpropanoate
CID 132918246
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone?
The IUPAC name of 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone (CID 121015310) is 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone?
The canonical SMILES for 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone is C#CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1OC.
What is the InChIKey of 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone?
The InChIKey is HTWKHXBPNMWHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-4-5-18-12-7-10(13(15)16)9(8(2)14)6-11(12)17-3/h1,6-7H,5H2,2-3H3.
What are the key properties of 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone?
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone has a molecular weight of 249.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone is sourced from PubChem (CID 121015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).