2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid

C15H13IN2O9 — CID 168635629

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(I)cc([N+](=O)[O-])cc2C(=O)O)COC1
InChIInChI=1S/C15H13IN2O9/c1-25-14(21)9-5-27-6-17(12(9)15(22)26-2)11-8(13(19)20)3-7(18(23)24)4-10(11)16/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyRDKUOGFYAVLNPF-UHFFFAOYSA-N
MW492.18 g/mol
LogP1.29
Rot. Bonds5

About 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid (PubChem CID 168635629) has the molecular formula C15H13IN2O9 and a molecular weight of 492.18 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
PubChem CID168635629
Molecular FormulaC15H13IN2O9
Molecular Weight492.18 g/mol
Exact Mass491.97
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(I)cc([N+](=O)[O-])cc2C(=O)O)COC1
InChIInChI=1S/C15H13IN2O9/c1-25-14(21)9-5-27-6-17(12(9)15(22)26-2)11-8(13(19)20)3-7(18(23)24)4-10(11)16/h3-4H,5-6H2,1-2H3,(H,19,20)
InChIKeyRDKUOGFYAVLNPF-UHFFFAOYSA-N
XLogP1.29
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid (CID 168635629) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2c(I)cc([N+](=O)[O-])cc2C(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid?
The InChIKey is RDKUOGFYAVLNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O9/c1-25-14(21)9-5-27-6-17(12(9)15(22)26-2)11-8(13(19)20)3-7(18(23)24)4-10(11)16/h3-4H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid has a molecular weight of 492.18 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid is sourced from PubChem (CID 168635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).