N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide

C10H12IN3O2 — CID 139018133

IUPACN-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1noc(C)c1I
InChIInChI=1S/C10H12IN3O2/c1-3-7(4-5-12)13-10(15)9-8(11)6(2)16-14-9/h7H,3-4H2,1-2H3,(H,13,15)
InChIKeyHEYNLFVWQFGWDZ-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.01
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide

N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 139018133) has the molecular formula C10H12IN3O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID139018133
Molecular FormulaC10H12IN3O2
Molecular Weight333.13 g/mol
Exact Mass333.00
IUPAC NameN-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(CC#N)NC(=O)c1noc(C)c1I
InChIInChI=1S/C10H12IN3O2/c1-3-7(4-5-12)13-10(15)9-8(11)6(2)16-14-9/h7H,3-4H2,1-2H3,(H,13,15)
InChIKeyHEYNLFVWQFGWDZ-UHFFFAOYSA-N
XLogP2.01
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide (CID 139018133) is N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide is CCC(CC#N)NC(=O)c1noc(C)c1I.
What is the InChIKey of N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HEYNLFVWQFGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O2/c1-3-7(4-5-12)13-10(15)9-8(11)6(2)16-14-9/h7H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide?
N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 333.13 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-4-iodo-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 139018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).