(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one

C12H20ClNO2 — CID 11075727

IUPAC(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(CCl)CCCC[C@@H]12
InChIInChI=1S/C12H20ClNO2/c1-8(2)10-9-5-3-4-6-12(9,7-13)14-11(15)16-10/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-,12+/m0/s1
InChIKeyYLOLNOLICMUZOH-JBLDHEPKSA-N
MW245.75 g/mol
LogP2.92
Rot. Bonds2

About (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one

(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one (PubChem CID 11075727) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
PubChem CID11075727
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
SMILESCC(C)[C@@H]1OC(=O)N[C@@]2(CCl)CCCC[C@@H]12
InChIInChI=1S/C12H20ClNO2/c1-8(2)10-9-5-3-4-6-12(9,7-13)14-11(15)16-10/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-,12+/m0/s1
InChIKeyYLOLNOLICMUZOH-JBLDHEPKSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The IUPAC name of (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one (CID 11075727) is (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one.
What is the SMILES notation for (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The canonical SMILES for (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one is CC(C)[C@@H]1OC(=O)N[C@@]2(CCl)CCCC[C@@H]12.
What is the InChIKey of (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
The InChIKey is YLOLNOLICMUZOH-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-8(2)10-9-5-3-4-6-12(9,7-13)14-11(15)16-10/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-,12+/m0/s1.
What are the key properties of (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one?
(4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one has a molecular weight of 245.75 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-8a-(chloromethyl)-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one is sourced from PubChem (CID 11075727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).