N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine

C13H15N3O3 — CID 12711471

IUPACN-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCCCC3)oc2c1
InChIInChI=1S/C13H15N3O3/c17-16(18)10-6-7-11-12(8-10)19-13(15-11)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)
InChIKeyJNGQELLLKKQJQW-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.48
Rot. Bonds3

About N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine

N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 12711471) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
PubChem CID12711471
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCCCC3)oc2c1
InChIInChI=1S/C13H15N3O3/c17-16(18)10-6-7-11-12(8-10)19-13(15-11)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)
InChIKeyJNGQELLLKKQJQW-UHFFFAOYSA-N
XLogP3.48
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.48
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-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine (CID 12711471) is N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NC3CCCCC3)oc2c1.
What is the InChIKey of N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is JNGQELLLKKQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-16(18)10-6-7-11-12(8-10)19-13(15-11)14-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15).
What are the key properties of N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine?
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 261.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 12711471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).