(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H14IN3O — CID 10591692

IUPAC(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)(I)CN=[N+]=[N-])CC1=O
InChIInChI=1S/C10H14IN3O/c1-7-3-4-8(5-9(7)15)10(2,11)6-13-14-12/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1
InChIKeyQHBWLAOPQXGOMG-HNHGDDPOSA-N
MW319.15 g/mol
LogP3.42
Rot. Bonds3

About (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one

(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 10591692) has the molecular formula C10H14IN3O and a molecular weight of 319.15 g/mol. Its IUPAC name is (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID10591692
Molecular FormulaC10H14IN3O
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)(I)CN=[N+]=[N-])CC1=O
InChIInChI=1S/C10H14IN3O/c1-7-3-4-8(5-9(7)15)10(2,11)6-13-14-12/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1
InChIKeyQHBWLAOPQXGOMG-HNHGDDPOSA-N
XLogP3.42
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 10591692) is (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CC[C@@H](C(C)(I)CN=[N+]=[N-])CC1=O.
What is the InChIKey of (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is QHBWLAOPQXGOMG-HNHGDDPOSA-N. The full InChI is InChI=1S/C10H14IN3O/c1-7-3-4-8(5-9(7)15)10(2,11)6-13-14-12/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one?
(5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 319.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1-azido-2-iodopropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10591692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).