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

C13H13ClN4O2 — CID 62357430

IUPAC6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1ccnc1CNc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H13ClN4O2/c1-18-3-2-15-12(18)6-16-9-5-11-10(4-8(9)14)17-13(19)7-20-11/h2-5,16H,6-7H2,1H3,(H,17,19)
InChIKeyWFOROISEWADLIN-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.02
Rot. Bonds3

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

6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 62357430) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID62357430
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1ccnc1CNc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H13ClN4O2/c1-18-3-2-15-12(18)6-16-9-5-11-10(4-8(9)14)17-13(19)7-20-11/h2-5,16H,6-7H2,1H3,(H,17,19)
InChIKeyWFOROISEWADLIN-UHFFFAOYSA-N
XLogP2.02
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 106757234
5-amino-6-[(1-methylimidazol-2-yl)methylamino]-1,3-dihydroindol-2-one
CID 63293613
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)acetamide
CID 43705147

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 62357430) is 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cn1ccnc1CNc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is WFOROISEWADLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-18-3-2-15-12(18)6-16-9-5-11-10(4-8(9)14)17-13(19)7-20-11/h2-5,16H,6-7H2,1H3,(H,17,19).
What are the key properties of 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 292.73 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62357430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).