methyl 6-nitro-2,1-benzoxazole-3-carboxylate

C9H6N2O5 — CID 12576421

IUPACmethyl 6-nitro-2,1-benzoxazole-3-carboxylate
SMILESCOC(=O)c1onc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H6N2O5/c1-15-9(12)8-6-3-2-5(11(13)14)4-7(6)10-16-8/h2-4H,1H3
InChIKeyINPCRXYMFWBYSG-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.52
Rot. Bonds2

About methyl 6-nitro-2,1-benzoxazole-3-carboxylate

methyl 6-nitro-2,1-benzoxazole-3-carboxylate (PubChem CID 12576421) has the molecular formula C9H6N2O5 and a molecular weight of 222.16 g/mol. Its IUPAC name is methyl 6-nitro-2,1-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-nitro-2,1-benzoxazole-3-carboxylate
PubChem CID12576421
Molecular FormulaC9H6N2O5
Molecular Weight222.16 g/mol
Exact Mass222.03
IUPAC Namemethyl 6-nitro-2,1-benzoxazole-3-carboxylate
SMILESCOC(=O)c1onc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C9H6N2O5/c1-15-9(12)8-6-3-2-5(11(13)14)4-7(6)10-16-8/h2-4H,1H3
InChIKeyINPCRXYMFWBYSG-UHFFFAOYSA-N
XLogP1.52
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 12508154
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 6-nitro-2,1-benzoxazole-3-carboxylate?
The IUPAC name of methyl 6-nitro-2,1-benzoxazole-3-carboxylate (CID 12576421) is methyl 6-nitro-2,1-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 6-nitro-2,1-benzoxazole-3-carboxylate?
The canonical SMILES for methyl 6-nitro-2,1-benzoxazole-3-carboxylate is COC(=O)c1onc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 6-nitro-2,1-benzoxazole-3-carboxylate?
The InChIKey is INPCRXYMFWBYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5/c1-15-9(12)8-6-3-2-5(11(13)14)4-7(6)10-16-8/h2-4H,1H3.
What are the key properties of methyl 6-nitro-2,1-benzoxazole-3-carboxylate?
methyl 6-nitro-2,1-benzoxazole-3-carboxylate has a molecular weight of 222.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitro-2,1-benzoxazole-3-carboxylate is sourced from PubChem (CID 12576421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).