CID 90056428

C13H12BrNO3 — CID 90056428

IUPAC—
SMILESO=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1
InChIInChI=1S/C13H12BrNO3/c14-8-1-2-10-9(5-8)13(7-18-11(16)15-13)12(3-4-12)6-17-10/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeySQUBBXZWERQJMW-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.56
Rot. Bonds

About CID 90056428

CID 90056428 (PubChem CID 90056428) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol.

Molecular Properties

Compound NameCID 90056428
PubChem CID90056428
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name—
SMILESO=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1
InChIInChI=1S/C13H12BrNO3/c14-8-1-2-10-9(5-8)13(7-18-11(16)15-13)12(3-4-12)6-17-10/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeySQUBBXZWERQJMW-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
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6'-Bromodispiro[cyclopropane-1,3'-chromene-4',4''-[1,3]oxazol]-2''-amine
CID 86724231
6'-Bromodispiro[cyclobutane-1,3'-chromene-4',4''-[1,3]oxazol]-2''-amine
CID 86724233
CID 90056191
CID 90056191
N-(6-Bromo-3,3-dimethyl-4-vinylchroman-4-yl)-2-fluoroacrylamide
CID 89500188
6-Bromo-4'-fluoro-3,3-dimethylspiro[chroman-4,2'-pyrrol]-5'(1'H)-one
CID 131741310
(4S)-7'-bromo-8'-fluorospiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 166499661
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
Spiro[1,3-oxazolidine-4,4'-2,3-dihydrochromene]-2-one
CID 65584697
[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid
CID 67173865
(S)-2'-bromo-7'-iodospiro[oxazolidine-4,9'-xanthen]-2-one
CID 67383335
(4a'S,10a'R)-8'-bromo-3',4',4a',10a'-tetrahydro-2H,5H-spiro[oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
CID 67970871

Frequently Asked Questions

What is the IUPAC name of CID 90056428?
The IUPAC name of CID 90056428 (CID 90056428) is not available.
What is the SMILES notation for CID 90056428?
The canonical SMILES for CID 90056428 is O=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1.
What is the InChIKey of CID 90056428?
The InChIKey is SQUBBXZWERQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-8-1-2-10-9(5-8)13(7-18-11(16)15-13)12(3-4-12)6-17-10/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of CID 90056428?
CID 90056428 has a molecular weight of 310.15 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056428 is sourced from PubChem (CID 90056428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).