(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C17H20BrNO2 — CID 101247330

IUPAC(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCC/C=C(\Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10+/t14-,16+/m1/s1
InChIKeyCFXOUNIKEGMHNX-AMKQFNALSA-N
MW350.26 g/mol
LogP4.92
Rot. Bonds5

About (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 101247330) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID101247330
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCC/C=C(\Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10+/t14-,16+/m1/s1
InChIKeyCFXOUNIKEGMHNX-AMKQFNALSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 101247330) is (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CCCCC/C=C(\Br)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is CFXOUNIKEGMHNX-AMKQFNALSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-3-4-5-10-15(18)19-16-13-9-7-6-8-12(13)11-14(16)21-17(19)20/h6-10,14,16H,2-5,11H2,1H3/b15-10+/t14-,16+/m1/s1.
What are the key properties of (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 350.26 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[(Z)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 101247330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).