(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C15H15Br3Cl2N2O — CID 98145970

IUPAC(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ncc(Cl)cc3Cl)CC[C@@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C15H15Br3Cl2N2O/c1-13(2)14(11(17)18)3-4-15(13,10(14)16)12(23)22-9-8(20)5-7(19)6-21-9/h5-6,10-11H,3-4H2,1-2H3,(H,21,22,23)/t10-,14+,15+/m1/s1
InChIKeyZQBBBBJIVCDGIO-ONERCXAPSA-N
MW549.92 g/mol
LogP6.01
Rot. Bonds3

About (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98145970) has the molecular formula C15H15Br3Cl2N2O and a molecular weight of 549.92 g/mol. Its IUPAC name is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98145970
Molecular FormulaC15H15Br3Cl2N2O
Molecular Weight549.92 g/mol
Exact Mass545.81
IUPAC Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ncc(Cl)cc3Cl)CC[C@@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C15H15Br3Cl2N2O/c1-13(2)14(11(17)18)3-4-15(13,10(14)16)12(23)22-9-8(20)5-7(19)6-21-9/h5-6,10-11H,3-4H2,1-2H3,(H,21,22,23)/t10-,14+,15+/m1/s1
InChIKeyZQBBBBJIVCDGIO-ONERCXAPSA-N
XLogP6.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98145970) is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@@]2(C(=O)Nc3ncc(Cl)cc3Cl)CC[C@@]1(C(Br)Br)[C@H]2Br.
What is the InChIKey of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is ZQBBBBJIVCDGIO-ONERCXAPSA-N. The full InChI is InChI=1S/C15H15Br3Cl2N2O/c1-13(2)14(11(17)18)3-4-15(13,10(14)16)12(23)22-9-8(20)5-7(19)6-21-9/h5-6,10-11H,3-4H2,1-2H3,(H,21,22,23)/t10-,14+,15+/m1/s1.
What are the key properties of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 549.92 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98145970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).