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

C14H16N4O6 — CID 35354487

IUPACN-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)CNC(=O)NC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H16N4O6/c1-8(2)6-15-13(20)16-12(19)7-17-10-5-9(18(22)23)3-4-11(10)24-14(17)21/h3-5,8H,6-7H2,1-2H3,(H2,15,16,19,20)
InChIKeyVGBOONUJZJZGIA-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.98
Rot. Bonds5

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

N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 35354487) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID35354487
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC NameN-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)CNC(=O)NC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H16N4O6/c1-8(2)6-15-13(20)16-12(19)7-17-10-5-9(18(22)23)3-4-11(10)24-14(17)21/h3-5,8H,6-7H2,1-2H3,(H2,15,16,19,20)
InChIKeyVGBOONUJZJZGIA-UHFFFAOYSA-N
XLogP0.98
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
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-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87019557
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
2-(5-amino-2-oxo-1,3-benzoxazol-3-yl)-N-(2-methylpropyl)acetamide
CID 43447893
N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353534
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 35354487) is N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(C)CNC(=O)NC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is VGBOONUJZJZGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-8(2)6-15-13(20)16-12(19)7-17-10-5-9(18(22)23)3-4-11(10)24-14(17)21/h3-5,8H,6-7H2,1-2H3,(H2,15,16,19,20).
What are the key properties of N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 336.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 35354487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).