methyl 3-nitro-4-prop-2-ynoxybenzoate

C11H9NO5 — CID 121222954

IUPACmethyl 3-nitro-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-3-6-17-10-5-4-8(11(13)16-2)7-9(10)12(14)15/h1,4-5,7H,6H2,2H3
InChIKeyDFTIHYVZJIZAJK-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.39
Rot. Bonds4

About methyl 3-nitro-4-prop-2-ynoxybenzoate

methyl 3-nitro-4-prop-2-ynoxybenzoate (PubChem CID 121222954) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is methyl 3-nitro-4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-prop-2-ynoxybenzoate
PubChem CID121222954
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Namemethyl 3-nitro-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO5/c1-3-6-17-10-5-4-8(11(13)16-2)7-9(10)12(14)15/h1,4-5,7H,6H2,2H3
InChIKeyDFTIHYVZJIZAJK-UHFFFAOYSA-N
XLogP1.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.39
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

methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
CID 167495740
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-prop-2-ynoxybenzoate?
The IUPAC name of methyl 3-nitro-4-prop-2-ynoxybenzoate (CID 121222954) is methyl 3-nitro-4-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 3-nitro-4-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 3-nitro-4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-4-prop-2-ynoxybenzoate?
The InChIKey is DFTIHYVZJIZAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-3-6-17-10-5-4-8(11(13)16-2)7-9(10)12(14)15/h1,4-5,7H,6H2,2H3.
What are the key properties of methyl 3-nitro-4-prop-2-ynoxybenzoate?
methyl 3-nitro-4-prop-2-ynoxybenzoate has a molecular weight of 235.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-prop-2-ynoxybenzoate is sourced from PubChem (CID 121222954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).