2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide

C12H14N4O4 — CID 106277834

IUPAC2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCC(C)(CNc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O
InChIInChI=1S/C12H14N4O4/c1-12(2,10(13)17)6-14-11-15-9-7(16(18)19)4-3-5-8(9)20-11/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyULCCKCLUTJLGGS-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.66
Rot. Bonds5

About 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide

2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 106277834) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID106277834
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCC(C)(CNc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O
InChIInChI=1S/C12H14N4O4/c1-12(2,10(13)17)6-14-11-15-9-7(16(18)19)4-3-5-8(9)20-11/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyULCCKCLUTJLGGS-UHFFFAOYSA-N
XLogP1.66
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883996
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (CID 106277834) is 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is CC(C)(CNc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is ULCCKCLUTJLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(2,10(13)17)6-14-11-15-9-7(16(18)19)4-3-5-8(9)20-11/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 278.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 106277834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).