CID 144708843

C7H7BINO2 — CID 144708843

IUPAC—
SMILES[B]C(=O)/C=C/[C@H]1CCC(=O)N1I
InChIInChI=1S/C7H7BINO2/c8-6(11)3-1-5-2-4-7(12)10(5)9/h1,3,5H,2,4H2/b3-1+/t5-/m0/s1
InChIKeyGKMPKPQSWKRVSE-JRIXXDKMSA-N
MW274.85 g/mol
LogP0.58
Rot. Bonds2

About CID 144708843

CID 144708843 (PubChem CID 144708843) has the molecular formula C7H7BINO2 and a molecular weight of 274.85 g/mol.

Molecular Properties

Compound NameCID 144708843
PubChem CID144708843
Molecular FormulaC7H7BINO2
Molecular Weight274.85 g/mol
Exact Mass274.96
IUPAC Name—
SMILES[B]C(=O)/C=C/[C@H]1CCC(=O)N1I
InChIInChI=1S/C7H7BINO2/c8-6(11)3-1-5-2-4-7(12)10(5)9/h1,3,5H,2,4H2/b3-1+/t5-/m0/s1
InChIKeyGKMPKPQSWKRVSE-JRIXXDKMSA-N
XLogP0.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.85
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-5-ethenylpyrrolidin-2-one
CID 19861403
CID 157388552
CID 157388552
CID 89146118
CID 89146118
1-iodo-6-methylpiperidin-2-one
CID 135233240
CID 174110569
CID 174110569
(2S)-1-chloro-5-oxopyrrolidine-2-carbaldehyde
CID 54505407
methyl 3,3-dimethyl-2-[(2R)-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]butanoate
CID 166535506
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 82857061
(5S)-5-(2,2-dibromoethenyl)-1-pent-4-enylpyrrolidin-2-one
CID 10830736
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282

Frequently Asked Questions

What is the IUPAC name of CID 144708843?
The IUPAC name of CID 144708843 (CID 144708843) is not available.
What is the SMILES notation for CID 144708843?
The canonical SMILES for CID 144708843 is [B]C(=O)/C=C/[C@H]1CCC(=O)N1I.
What is the InChIKey of CID 144708843?
The InChIKey is GKMPKPQSWKRVSE-JRIXXDKMSA-N. The full InChI is InChI=1S/C7H7BINO2/c8-6(11)3-1-5-2-4-7(12)10(5)9/h1,3,5H,2,4H2/b3-1+/t5-/m0/s1.
What are the key properties of CID 144708843?
CID 144708843 has a molecular weight of 274.85 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144708843 is sourced from PubChem (CID 144708843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).