N-hexyl-4-nitro-1,3-benzoxazol-2-amine

C13H17N3O3 — CID 79883549

IUPACN-hexyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCCCCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H17N3O3/c1-2-3-4-5-9-14-13-15-12-10(16(17)18)7-6-8-11(12)19-13/h6-8H,2-5,9H2,1H3,(H,14,15)
InChIKeyLAPIJUSFMRTLNA-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.73
Rot. Bonds7

About N-hexyl-4-nitro-1,3-benzoxazol-2-amine

N-hexyl-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883549) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-hexyl-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-hexyl-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79883549
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-hexyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCCCCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H17N3O3/c1-2-3-4-5-9-14-13-15-12-10(16(17)18)7-6-8-11(12)19-13/h6-8H,2-5,9H2,1H3,(H,14,15)
InChIKeyLAPIJUSFMRTLNA-UHFFFAOYSA-N
XLogP3.73
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
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-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
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
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 106404926
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883996

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-hexyl-4-nitro-1,3-benzoxazol-2-amine (CID 79883549) is N-hexyl-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-hexyl-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-hexyl-4-nitro-1,3-benzoxazol-2-amine is CCCCCCNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-hexyl-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is LAPIJUSFMRTLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-3-4-5-9-14-13-15-12-10(16(17)18)7-6-8-11(12)19-13/h6-8H,2-5,9H2,1H3,(H,14,15).
What are the key properties of N-hexyl-4-nitro-1,3-benzoxazol-2-amine?
N-hexyl-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 263.30 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).