4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine

C12H15N3O4 — CID 104762353

IUPAC4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
SMILESCC(C)OCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H15N3O4/c1-8(2)18-7-6-13-12-14-11-9(15(16)17)4-3-5-10(11)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyIYJVSKSBAMDGSL-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.57
Rot. Bonds6

About 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine

4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine (PubChem CID 104762353) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
PubChem CID104762353
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
SMILESCC(C)OCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H15N3O4/c1-8(2)18-7-6-13-12-14-11-9(15(16)17)4-3-5-10(11)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyIYJVSKSBAMDGSL-UHFFFAOYSA-N
XLogP2.57
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
CID 104758666
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 106404926
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine (CID 104762353) is 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine is CC(C)OCCNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine?
The InChIKey is IYJVSKSBAMDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8(2)18-7-6-13-12-14-11-9(15(16)17)4-3-5-10(11)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine?
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine has a molecular weight of 265.27 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 104762353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).