CID 175907618

C12H12BBrIN2NaO2 — CID 175907618

IUPAC—
SMILESCC(O)COc1cc(-n2cccn2)c(I)cc1Br.[B-].[Na+]
InChIInChI=1S/C12H12BrIN2O2.B.Na/c1-8(17)7-18-12-6-11(10(14)5-9(12)13)16-4-2-3-15-16;;/h2-6,8,17H,7H2,1H3;;/q;-1;+1
InChIKeyYPTJYXHUJIVQOM-UHFFFAOYSA-N
MW456.85 g/mol
LogP-0.38
Rot. Bonds4

About CID 175907618

CID 175907618 (PubChem CID 175907618) has the molecular formula C12H12BBrIN2NaO2 and a molecular weight of 456.85 g/mol.

Molecular Properties

Compound NameCID 175907618
PubChem CID175907618
Molecular FormulaC12H12BBrIN2NaO2
Molecular Weight456.85 g/mol
Exact Mass455.91
IUPAC Name—
SMILESCC(O)COc1cc(-n2cccn2)c(I)cc1Br.[B-].[Na+]
InChIInChI=1S/C12H12BrIN2O2.B.Na/c1-8(17)7-18-12-6-11(10(14)5-9(12)13)16-4-2-3-15-16;;/h2-6,8,17H,7H2,1H3;;/q;-1;+1
InChIKeyYPTJYXHUJIVQOM-UHFFFAOYSA-N
XLogP-0.38
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 57310353
methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
CID 162486628
methyl (Z)-2-[2-bromo-5-[3-(trifluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
CID 162486640
1-[2-Bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol
CID 167436694
1-(4-Bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethyl)pyrazole
CID 168987126
1-(4-Bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole
CID 168987146
[5-Bromo-4-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]boronic acid
CID 168987274
1-(4-Bromo-2-iodo-5-methoxyphenyl)-4-(trifluoromethoxy)pyrazole
CID 168987419
[1-(2-Bromo-4-iodo-5-pyrazol-1-ylphenoxy)-2-methylpropan-2-yl]oxy-tert-butyl-dimethylsilane;[tert-butyl(dimethyl)silyl] trifluoromethanesulfonate
CID 175907611
1-(3-Pyrazol-1-ylphenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167896512
4-Bromo-1-(3-methoxyphenyl)pyrazole
CID 66521334
3-Bromo-1-(3-methoxyphenyl)pyrazole
CID 84707782

Frequently Asked Questions

What is the IUPAC name of CID 175907618?
The IUPAC name of CID 175907618 (CID 175907618) is not available.
What is the SMILES notation for CID 175907618?
The canonical SMILES for CID 175907618 is CC(O)COc1cc(-n2cccn2)c(I)cc1Br.[B-].[Na+].
What is the InChIKey of CID 175907618?
The InChIKey is YPTJYXHUJIVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2.B.Na/c1-8(17)7-18-12-6-11(10(14)5-9(12)13)16-4-2-3-15-16;;/h2-6,8,17H,7H2,1H3;;/q;-1;+1.
What are the key properties of CID 175907618?
CID 175907618 has a molecular weight of 456.85 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175907618 is sourced from PubChem (CID 175907618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).