ethyl 2-cyano-3-iodo-6-nitrobenzoate

C10H7IN2O4 — CID 134642186

IUPACethyl 2-cyano-3-iodo-6-nitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(I)c1C#N
InChIInChI=1S/C10H7IN2O4/c1-2-17-10(14)9-6(5-12)7(11)3-4-8(9)13(15)16/h3-4H,2H2,1H3
InChIKeyYJCSGXXCJOMPRD-UHFFFAOYSA-N
MW346.08 g/mol
LogP2.25
Rot. Bonds3

About ethyl 2-cyano-3-iodo-6-nitrobenzoate

ethyl 2-cyano-3-iodo-6-nitrobenzoate (PubChem CID 134642186) has the molecular formula C10H7IN2O4 and a molecular weight of 346.08 g/mol. Its IUPAC name is ethyl 2-cyano-3-iodo-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-iodo-6-nitrobenzoate
PubChem CID134642186
Molecular FormulaC10H7IN2O4
Molecular Weight346.08 g/mol
Exact Mass345.95
IUPAC Nameethyl 2-cyano-3-iodo-6-nitrobenzoate
SMILESCCOC(=O)c1c([N+](=O)[O-])ccc(I)c1C#N
InChIInChI=1S/C10H7IN2O4/c1-2-17-10(14)9-6(5-12)7(11)3-4-8(9)13(15)16/h3-4H,2H2,1H3
InChIKeyYJCSGXXCJOMPRD-UHFFFAOYSA-N
XLogP2.25
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.08
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-iodo-6-nitrobenzoate?
The IUPAC name of ethyl 2-cyano-3-iodo-6-nitrobenzoate (CID 134642186) is ethyl 2-cyano-3-iodo-6-nitrobenzoate.
What is the SMILES notation for ethyl 2-cyano-3-iodo-6-nitrobenzoate?
The canonical SMILES for ethyl 2-cyano-3-iodo-6-nitrobenzoate is CCOC(=O)c1c([N+](=O)[O-])ccc(I)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-iodo-6-nitrobenzoate?
The InChIKey is YJCSGXXCJOMPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O4/c1-2-17-10(14)9-6(5-12)7(11)3-4-8(9)13(15)16/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-iodo-6-nitrobenzoate?
ethyl 2-cyano-3-iodo-6-nitrobenzoate has a molecular weight of 346.08 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-iodo-6-nitrobenzoate is sourced from PubChem (CID 134642186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).