6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one

C13H13ClN4O3 — CID 60537616

IUPAC6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCc1noc(CNc2cc3c(cc2Cl)NC(=O)CO3)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-11-17-13(21-18-11)5-15-8-4-10-9(3-7(8)14)16-12(19)6-20-10/h3-4,15H,2,5-6H2,1H3,(H,16,19)
InChIKeyCZPXGHKYQFHCKY-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.23
Rot. Bonds4

About 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 60537616) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID60537616
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCc1noc(CNc2cc3c(cc2Cl)NC(=O)CO3)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-11-17-13(21-18-11)5-15-8-4-10-9(3-7(8)14)16-12(19)6-20-10/h3-4,15H,2,5-6H2,1H3,(H,16,19)
InChIKeyCZPXGHKYQFHCKY-UHFFFAOYSA-N
XLogP2.23
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43692838
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 60537616) is 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one is CCc1noc(CNc2cc3c(cc2Cl)NC(=O)CO3)n1.
What is the InChIKey of 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is CZPXGHKYQFHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-11-17-13(21-18-11)5-15-8-4-10-9(3-7(8)14)16-12(19)6-20-10/h3-4,15H,2,5-6H2,1H3,(H,16,19).
What are the key properties of 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 308.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 60537616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).