methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate

C13H13NO4 — CID 116964003

IUPACmethyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H13NO4/c1-17-12(16)13(4-5-13)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeySYJDGXAYWDPDAD-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.22
Rot. Bonds2

About methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate

methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate (PubChem CID 116964003) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate
PubChem CID116964003
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H13NO4/c1-17-12(16)13(4-5-13)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeySYJDGXAYWDPDAD-UHFFFAOYSA-N
XLogP1.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate (CID 116964003) is methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate?
The InChIKey is SYJDGXAYWDPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-12(16)13(4-5-13)8-2-3-10-9(6-8)14-11(15)7-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,15).
What are the key properties of methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate?
methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116964003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).