N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine

C15H19N3O3 — CID 79881720

IUPACN-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2ccc([N+](=O)[O-])cc2o1)C1CCCCC1
InChIInChI=1S/C15H19N3O3/c1-10(11-5-3-2-4-6-11)16-15-17-13-8-7-12(18(19)20)9-14(13)21-15/h7-11H,2-6H2,1H3,(H,16,17)
InChIKeyGGQRZCNQHKAQQR-UHFFFAOYSA-N
MW289.33 g/mol
LogP4.12
Rot. Bonds4

About N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine

N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881720) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881720
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC NameN-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2ccc([N+](=O)[O-])cc2o1)C1CCCCC1
InChIInChI=1S/C15H19N3O3/c1-10(11-5-3-2-4-6-11)16-15-17-13-8-7-12(18(19)20)9-14(13)21-15/h7-11H,2-6H2,1H3,(H,16,17)
InChIKeyGGQRZCNQHKAQQR-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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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine (CID 79881720) is N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine is CC(Nc1nc2ccc([N+](=O)[O-])cc2o1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is GGQRZCNQHKAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(11-5-3-2-4-6-11)16-15-17-13-8-7-12(18(19)20)9-14(13)21-15/h7-11H,2-6H2,1H3,(H,16,17).
What are the key properties of N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(1-cyclohexylethyl)-6-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-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).