N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine

C15H19N3O3 — CID 79881748

IUPACN-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCC1CCCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C15H19N3O3/c1-2-10-4-3-5-11(8-10)16-15-17-13-9-12(18(19)20)6-7-14(13)21-15/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)
InChIKeyGASNJUCTGGKMQY-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.12
Rot. Bonds4

About N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine

N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881748) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
PubChem CID79881748
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCC1CCCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1
InChIInChI=1S/C15H19N3O3/c1-2-10-4-3-5-11(8-10)16-15-17-13-9-12(18(19)20)6-7-14(13)21-15/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)
InChIKeyGASNJUCTGGKMQY-UHFFFAOYSA-N
XLogP4.12
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.12
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

N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883580
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine (CID 79881748) is N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine is CCC1CCCC(Nc2nc3cc([N+](=O)[O-])ccc3o2)C1.
What is the InChIKey of N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is GASNJUCTGGKMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-10-4-3-5-11(8-10)16-15-17-13-9-12(18(19)20)6-7-14(13)21-15/h6-7,9-11H,2-5,8H2,1H3,(H,16,17).
What are the key properties of N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine?
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 289.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).