(4-methoxy-2-nitrophenyl) 2-iodobenzoate

C14H10INO5 — CID 55340774

IUPAC(4-methoxy-2-nitrophenyl) 2-iodobenzoate
SMILESCOc1ccc(OC(=O)c2ccccc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO5/c1-20-9-6-7-13(12(8-9)16(18)19)21-14(17)10-4-2-3-5-11(10)15/h2-8H,1H3
InChIKeyQKWMKXVQBZKDHK-UHFFFAOYSA-N
MW399.14 g/mol
LogP3.43
Rot. Bonds4

About (4-methoxy-2-nitrophenyl) 2-iodobenzoate

(4-methoxy-2-nitrophenyl) 2-iodobenzoate (PubChem CID 55340774) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-iodobenzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-iodobenzoate
PubChem CID55340774
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name(4-methoxy-2-nitrophenyl) 2-iodobenzoate
SMILESCOc1ccc(OC(=O)c2ccccc2I)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO5/c1-20-9-6-7-13(12(8-9)16(18)19)21-14(17)10-4-2-3-5-11(10)15/h2-8H,1H3
InChIKeyQKWMKXVQBZKDHK-UHFFFAOYSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.43
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
(2,5-dimethoxyphenyl)-(2-iodophenyl)methanone
CID 15888023
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55340511
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-iodobenzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-iodobenzoate (CID 55340774) is (4-methoxy-2-nitrophenyl) 2-iodobenzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-iodobenzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-iodobenzoate is COc1ccc(OC(=O)c2ccccc2I)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-iodobenzoate?
The InChIKey is QKWMKXVQBZKDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c1-20-9-6-7-13(12(8-9)16(18)19)21-14(17)10-4-2-3-5-11(10)15/h2-8H,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-iodobenzoate?
(4-methoxy-2-nitrophenyl) 2-iodobenzoate has a molecular weight of 399.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-iodobenzoate is sourced from PubChem (CID 55340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).