CID 142095582

C8H4B2BrNO2 — CID 142095582

IUPAC—
SMILES[B]c1cc2c(cc1Br)N([B])C(=O)CO2
InChIInChI=1S/C8H4B2BrNO2/c9-4-1-7-6(2-5(4)11)12(10)8(13)3-14-7/h1-2H,3H2
InChIKeyPDVYLPAXMIXZTP-UHFFFAOYSA-N
MW247.65 g/mol
LogP0.05
Rot. Bonds

About CID 142095582

CID 142095582 (PubChem CID 142095582) has the molecular formula C8H4B2BrNO2 and a molecular weight of 247.65 g/mol.

Molecular Properties

Compound NameCID 142095582
PubChem CID142095582
Molecular FormulaC8H4B2BrNO2
Molecular Weight247.65 g/mol
Exact Mass246.96
IUPAC Name—
SMILES[B]c1cc2c(cc1Br)N([B])C(=O)CO2
InChIInChI=1S/C8H4B2BrNO2/c9-4-1-7-6(2-5(4)11)12(10)8(13)3-14-7/h1-2H,3H2
InChIKeyPDVYLPAXMIXZTP-UHFFFAOYSA-N
XLogP0.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4,7,8-trimethyl-1,4-benzoxazin-3-one
CID 82233498
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
CID 135217687
ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 86727626
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143616065
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one
CID 70342033
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662

Frequently Asked Questions

What is the IUPAC name of CID 142095582?
The IUPAC name of CID 142095582 (CID 142095582) is not available.
What is the SMILES notation for CID 142095582?
The canonical SMILES for CID 142095582 is [B]c1cc2c(cc1Br)N([B])C(=O)CO2.
What is the InChIKey of CID 142095582?
The InChIKey is PDVYLPAXMIXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4B2BrNO2/c9-4-1-7-6(2-5(4)11)12(10)8(13)3-14-7/h1-2H,3H2.
What are the key properties of CID 142095582?
CID 142095582 has a molecular weight of 247.65 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142095582 is sourced from PubChem (CID 142095582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).