N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C14H11N3O6 — CID 35353534

IUPACN-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)NCc1ccco1
InChIInChI=1S/C14H11N3O6/c18-13(15-7-10-2-1-5-22-10)8-16-11-6-9(17(20)21)3-4-12(11)23-14(16)19/h1-6H,7-8H2,(H,15,18)
InChIKeyZNNBGVSPGOCYIY-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.41
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 35353534) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID35353534
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC NameN-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)NCc1ccco1
InChIInChI=1S/C14H11N3O6/c18-13(15-7-10-2-1-5-22-10)8-16-11-6-9(17(20)21)3-4-12(11)23-14(16)19/h1-6H,7-8H2,(H,15,18)
InChIKeyZNNBGVSPGOCYIY-UHFFFAOYSA-N
XLogP1.41
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
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
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
N-(furan-2-ylmethylcarbamoyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 2124377
N-(furan-2-ylmethyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227332
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
2-(2-chloro-4-nitrophenoxy)-N-(furan-2-ylmethyl)acetamide
CID 7509255

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 35353534) is N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is ZNNBGVSPGOCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c18-13(15-7-10-2-1-5-22-10)8-16-11-6-9(17(20)21)3-4-12(11)23-14(16)19/h1-6H,7-8H2,(H,15,18).
What are the key properties of N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 317.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 35353534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).