methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate

C15H12N2O7 — CID 78848397

IUPACmethyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)oc1C
InChIInChI=1S/C15H12N2O7/c1-8-11(14(18)22-2)6-10(23-8)7-16-12-5-9(17(20)21)3-4-13(12)24-15(16)19/h3-6H,7H2,1-2H3
InChIKeyFERXIJCNJUWRDB-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate

methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate (PubChem CID 78848397) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
PubChem CID78848397
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)oc1C
InChIInChI=1S/C15H12N2O7/c1-8-11(14(18)22-2)6-10(23-8)7-16-12-5-9(17(20)21)3-4-13(12)24-15(16)19/h3-6H,7H2,1-2H3
InChIKeyFERXIJCNJUWRDB-UHFFFAOYSA-N
XLogP2.24
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87019557
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
CID 39538205
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate (CID 78848397) is methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate is COC(=O)c1cc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate?
The InChIKey is FERXIJCNJUWRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-8-11(14(18)22-2)6-10(23-8)7-16-12-5-9(17(20)21)3-4-13(12)24-15(16)19/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate?
methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate has a molecular weight of 332.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 78848397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).