N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine

C14H19N3O3 — CID 79883210

IUPACN-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCCC(CC)C(C)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H19N3O3/c1-4-10(5-2)9(3)15-14-16-13-11(17(18)19)7-6-8-12(13)20-14/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyWMWYRZGVTCKGBN-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.97
Rot. Bonds6

About N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine

N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883210) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79883210
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCCC(CC)C(C)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C14H19N3O3/c1-4-10(5-2)9(3)15-14-16-13-11(17(18)19)7-6-8-12(13)20-14/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyWMWYRZGVTCKGBN-UHFFFAOYSA-N
XLogP3.97
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
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
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
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859232
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine (CID 79883210) is N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine is CCC(CC)C(C)Nc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is WMWYRZGVTCKGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-10(5-2)9(3)15-14-16-13-11(17(18)19)7-6-8-12(13)20-14/h6-10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine?
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 277.32 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).