ethyl 3-hydrazinyl-4-iodobenzoate

C9H11IN2O2 — CID 131192878

IUPACethyl 3-hydrazinyl-4-iodobenzoate
SMILESCCOC(=O)c1ccc(I)c(NN)c1
InChIInChI=1S/C9H11IN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3
InChIKeyQUQWHSUBXNXDJH-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.75
Rot. Bonds3

About ethyl 3-hydrazinyl-4-iodobenzoate

ethyl 3-hydrazinyl-4-iodobenzoate (PubChem CID 131192878) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is ethyl 3-hydrazinyl-4-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-hydrazinyl-4-iodobenzoate
PubChem CID131192878
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Nameethyl 3-hydrazinyl-4-iodobenzoate
SMILESCCOC(=O)c1ccc(I)c(NN)c1
InChIInChI=1S/C9H11IN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3
InChIKeyQUQWHSUBXNXDJH-UHFFFAOYSA-N
XLogP1.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 4-hydrazinyl-3-sulfanylbenzoate
CID 131053628
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 5-hydrazinyl-2-iodobenzoate
CID 130775053
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-iodo-4-isocyanatobenzoate
CID 169352327
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydrazinyl-4-iodobenzoate?
The IUPAC name of ethyl 3-hydrazinyl-4-iodobenzoate (CID 131192878) is ethyl 3-hydrazinyl-4-iodobenzoate.
What is the SMILES notation for ethyl 3-hydrazinyl-4-iodobenzoate?
The canonical SMILES for ethyl 3-hydrazinyl-4-iodobenzoate is CCOC(=O)c1ccc(I)c(NN)c1.
What is the InChIKey of ethyl 3-hydrazinyl-4-iodobenzoate?
The InChIKey is QUQWHSUBXNXDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-2-14-9(13)6-3-4-7(10)8(5-6)12-11/h3-5,12H,2,11H2,1H3.
What are the key properties of ethyl 3-hydrazinyl-4-iodobenzoate?
ethyl 3-hydrazinyl-4-iodobenzoate has a molecular weight of 306.10 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydrazinyl-4-iodobenzoate is sourced from PubChem (CID 131192878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).