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

C10H10N4O4 — CID 79881441

IUPAC2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCC(Nc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O
InChIInChI=1S/C10H10N4O4/c1-5(9(11)15)12-10-13-8-6(14(16)17)3-2-4-7(8)18-10/h2-5H,1H3,(H2,11,15)(H,12,13)
InChIKeyBELHVTUEHWEUKI-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.02
Rot. Bonds4

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

2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 79881441) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID79881441
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCC(Nc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O
InChIInChI=1S/C10H10N4O4/c1-5(9(11)15)12-10-13-8-6(14(16)17)3-2-4-7(8)18-10/h2-5H,1H3,(H2,11,15)(H,12,13)
InChIKeyBELHVTUEHWEUKI-UHFFFAOYSA-N
XLogP1.02
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.02
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

N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
CID 79883760
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859232
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide
CID 54292721
2-[(4-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 83837550
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (CID 79881441) is 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is CC(Nc1nc2c([N+](=O)[O-])cccc2o1)C(N)=O.
What is the InChIKey of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is BELHVTUEHWEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-5(9(11)15)12-10-13-8-6(14(16)17)3-2-4-7(8)18-10/h2-5H,1H3,(H2,11,15)(H,12,13).
What are the key properties of 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 250.21 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 79881441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).