6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one

C13H15ClN2O3 — CID 64868985

IUPAC6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(O)C3CCCN3)c(Cl)cc2N1
InChIInChI=1S/C13H15ClN2O3/c14-8-5-10-11(19-6-12(17)16-10)4-7(8)13(18)9-2-1-3-15-9/h4-5,9,13,15,18H,1-3,6H2,(H,16,17)
InChIKeyDIVGBBJQDGWJEW-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.46
Rot. Bonds2

About 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one

6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 64868985) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID64868985
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(O)C3CCCN3)c(Cl)cc2N1
InChIInChI=1S/C13H15ClN2O3/c14-8-5-10-11(19-6-12(17)16-10)4-7(8)13(18)9-2-1-3-15-9/h4-5,9,13,15,18H,1-3,6H2,(H,16,17)
InChIKeyDIVGBBJQDGWJEW-UHFFFAOYSA-N
XLogP1.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
(2-chloro-4,5-difluorophenyl)-piperidin-2-ylmethanol
CID 107476748
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)thiomorpholine-3-carboxamide
CID 82905988
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
6-chloro-5-[cyclopentyl(hydroxy)methyl]-1,3-dihydroindol-2-one
CID 61082264
6-chloro-5-[hydroxy(piperidin-3-yl)methyl]-1,3-dihydroindol-2-one
CID 43457516
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
6-[hydroxy(oxan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 62213203
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
CID 119722257
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 64868985) is 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(O)C3CCCN3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DIVGBBJQDGWJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-8-5-10-11(19-6-12(17)16-10)4-7(8)13(18)9-2-1-3-15-9/h4-5,9,13,15,18H,1-3,6H2,(H,16,17).
What are the key properties of 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.73 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[hydroxy(pyrrolidin-2-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64868985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).