(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate

C13H15BrN2O4 — CID 118471865

IUPAC(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate
SMILESCC(C)C1Oc2c(Br)cc(COC(N)=O)cc2NC1=O
InChIInChI=1S/C13H15BrN2O4/c1-6(2)10-12(17)16-9-4-7(5-19-13(15)18)3-8(14)11(9)20-10/h3-4,6,10H,5H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRBPGVFURYGMOFL-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.40
Rot. Bonds3

About (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate

(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate (PubChem CID 118471865) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate.

Molecular Properties

Compound Name(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate
PubChem CID118471865
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate
SMILESCC(C)C1Oc2c(Br)cc(COC(N)=O)cc2NC1=O
InChIInChI=1S/C13H15BrN2O4/c1-6(2)10-12(17)16-9-4-7(5-19-13(15)18)3-8(14)11(9)20-10/h3-4,6,10H,5H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyRBPGVFURYGMOFL-UHFFFAOYSA-N
XLogP2.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82233827
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 69261698
6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231889
8-amino-6-tert-butyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82233169
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154064
6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339518
(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one
CID 134284894
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032

Frequently Asked Questions

What is the IUPAC name of (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate?
The IUPAC name of (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate (CID 118471865) is (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate.
What is the SMILES notation for (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate?
The canonical SMILES for (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate is CC(C)C1Oc2c(Br)cc(COC(N)=O)cc2NC1=O.
What is the InChIKey of (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate?
The InChIKey is RBPGVFURYGMOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-6(2)10-12(17)16-9-4-7(5-19-13(15)18)3-8(14)11(9)20-10/h3-4,6,10H,5H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate?
(8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate has a molecular weight of 343.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)methyl carbamate is sourced from PubChem (CID 118471865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).