CID 59891332

C10H9BBr2N4O3S — CID 59891332

IUPAC—
SMILES[B]OC(=O)C1N2C(=O)C(Br)(Br)C2S[C@@]1(C)Cn1ccnn1
InChIInChI=1S/C10H9BBr2N4O3S/c1-9(4-16-3-2-14-15-16)5(6(18)20-11)17-7(19)10(12,13)8(17)21-9/h2-3,5,8H,4H2,1H3/t5?,8?,9-/m0/s1
InChIKeyKLZOZUNHTSHJML-HONCAXTGSA-N
MW435.89 g/mol
LogP0.43
Rot. Bonds3

About CID 59891332

CID 59891332 (PubChem CID 59891332) has the molecular formula C10H9BBr2N4O3S and a molecular weight of 435.89 g/mol.

Molecular Properties

Compound NameCID 59891332
PubChem CID59891332
Molecular FormulaC10H9BBr2N4O3S
Molecular Weight435.89 g/mol
Exact Mass433.89
IUPAC Name—
SMILES[B]OC(=O)C1N2C(=O)C(Br)(Br)C2S[C@@]1(C)Cn1ccnn1
InChIInChI=1S/C10H9BBr2N4O3S/c1-9(4-16-3-2-14-15-16)5(6(18)20-11)17-7(19)10(12,13)8(17)21-9/h2-3,5,8H,4H2,1H3/t5?,8?,9-/m0/s1
InChIKeyKLZOZUNHTSHJML-HONCAXTGSA-N
XLogP0.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
CID 175826025
CID 175826025
methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12042711
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769704
2,2,2-trichloroethyl (2S,3S,5S,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898463
1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898461
chloromethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574935
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
2,2-dimethylpropanoyloxymethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13187122
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726

Frequently Asked Questions

What is the IUPAC name of CID 59891332?
The IUPAC name of CID 59891332 (CID 59891332) is not available.
What is the SMILES notation for CID 59891332?
The canonical SMILES for CID 59891332 is [B]OC(=O)C1N2C(=O)C(Br)(Br)C2S[C@@]1(C)Cn1ccnn1.
What is the InChIKey of CID 59891332?
The InChIKey is KLZOZUNHTSHJML-HONCAXTGSA-N. The full InChI is InChI=1S/C10H9BBr2N4O3S/c1-9(4-16-3-2-14-15-16)5(6(18)20-11)17-7(19)10(12,13)8(17)21-9/h2-3,5,8H,4H2,1H3/t5?,8?,9-/m0/s1.
What are the key properties of CID 59891332?
CID 59891332 has a molecular weight of 435.89 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59891332 is sourced from PubChem (CID 59891332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).