2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide

C12H12IN3O2 — CID 88884793

IUPAC2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide
SMILESCOc1cccc(C2=NC(N)=IC(C(N)=O)=C2)c1
InChIInChI=1S/C12H12IN3O2/c1-18-8-4-2-3-7(5-8)10-6-9(11(14)17)13-12(15)16-10/h2-6H,1H3,(H2,14,17)(H2,15,16)
InChIKeyXMNXKPSJCAXDQP-UHFFFAOYSA-N
MW357.15 g/mol
LogP0.88
Rot. Bonds3

About 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide

2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide (PubChem CID 88884793) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide
PubChem CID88884793
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide
SMILESCOc1cccc(C2=NC(N)=IC(C(N)=O)=C2)c1
InChIInChI=1S/C12H12IN3O2/c1-18-8-4-2-3-7(5-8)10-6-9(11(14)17)13-12(15)16-10/h2-6H,1H3,(H2,14,17)(H2,15,16)
InChIKeyXMNXKPSJCAXDQP-UHFFFAOYSA-N
XLogP0.88
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide (CID 88884793) is 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide is COc1cccc(C2=NC(N)=IC(C(N)=O)=C2)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide?
The InChIKey is XMNXKPSJCAXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-18-8-4-2-3-7(5-8)10-6-9(11(14)17)13-12(15)16-10/h2-6H,1H3,(H2,14,17)(H2,15,16).
What are the key properties of 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide?
2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide has a molecular weight of 357.15 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-1λ3-ioda-3-azacyclohexa-1,3,5-triene-6-carboxamide is sourced from PubChem (CID 88884793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).