4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide

C14H12BrN3O3 — CID 18129806

IUPAC4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cc(Br)c[nH]3)cc2NC1=O
InChIInChI=1S/C14H12BrN3O3/c1-7-13(19)18-10-5-9(2-3-12(10)21-7)17-14(20)11-4-8(15)6-16-11/h2-7,16H,1H3,(H,17,20)(H,18,19)
InChIKeyJLTKOCFAHVWFGT-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.75
Rot. Bonds2

About 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide

4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 18129806) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID18129806
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cc(Br)c[nH]3)cc2NC1=O
InChIInChI=1S/C14H12BrN3O3/c1-7-13(19)18-10-5-9(2-3-12(10)21-7)17-14(20)11-4-8(15)6-16-11/h2-7,16H,1H3,(H,17,20)(H,18,19)
InChIKeyJLTKOCFAHVWFGT-UHFFFAOYSA-N
XLogP2.75
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
CID 35576314
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
5-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 46516497
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46524350
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(prop-2-enoylamino)benzamide
CID 166403537
4-(diethylamino)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40973912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide (CID 18129806) is 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide is CC1Oc2ccc(NC(=O)c3cc(Br)c[nH]3)cc2NC1=O.
What is the InChIKey of 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JLTKOCFAHVWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-7-13(19)18-10-5-9(2-3-12(10)21-7)17-14(20)11-4-8(15)6-16-11/h2-7,16H,1H3,(H,17,20)(H,18,19).
What are the key properties of 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 350.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18129806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).