3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate

C11H8INO4 — CID 23469143

IUPAC3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC#CI)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8INO4/c1-8-7-9(3-4-10(8)13(15)16)11(14)17-6-2-5-12/h3-4,7H,6H2,1H3
InChIKeyUCYNKQSBGUTJKR-UHFFFAOYSA-N
MW345.09 g/mol
LogP2.46
Rot. Bonds3

About 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate

3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate (PubChem CID 23469143) has the molecular formula C11H8INO4 and a molecular weight of 345.09 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
PubChem CID23469143
Molecular FormulaC11H8INO4
Molecular Weight345.09 g/mol
Exact Mass344.95
IUPAC Name3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC#CI)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8INO4/c1-8-7-9(3-4-10(8)13(15)16)11(14)17-6-2-5-12/h3-4,7H,6H2,1H3
InChIKeyUCYNKQSBGUTJKR-UHFFFAOYSA-N
XLogP2.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
CID 41478164
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
CID 8002850

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate?
The IUPAC name of 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate (CID 23469143) is 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC#CI)ccc1[N+](=O)[O-].
What is the InChIKey of 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate?
The InChIKey is UCYNKQSBGUTJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO4/c1-8-7-9(3-4-10(8)13(15)16)11(14)17-6-2-5-12/h3-4,7H,6H2,1H3.
What are the key properties of 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate?
3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate has a molecular weight of 345.09 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 23469143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).