[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine

C12H14N4O4 — CID 114399352

IUPAC[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
SMILESNCC1CN(c2nc3cc([N+](=O)[O-])ccc3o2)CCO1
InChIInChI=1S/C12H14N4O4/c13-6-9-7-15(3-4-19-9)12-14-10-5-8(16(17)18)1-2-11(10)20-12/h1-2,5,9H,3-4,6-7,13H2
InChIKeyIKYXCSZEPFURLN-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.90
Rot. Bonds3

About [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine

[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine (PubChem CID 114399352) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
PubChem CID114399352
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
SMILESNCC1CN(c2nc3cc([N+](=O)[O-])ccc3o2)CCO1
InChIInChI=1S/C12H14N4O4/c13-6-9-7-15(3-4-19-9)12-14-10-5-8(16(17)18)1-2-11(10)20-12/h1-2,5,9H,3-4,6-7,13H2
InChIKeyIKYXCSZEPFURLN-UHFFFAOYSA-N
XLogP0.90
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine?
The IUPAC name of [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine (CID 114399352) is [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine.
What is the SMILES notation for [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine?
The canonical SMILES for [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine is NCC1CN(c2nc3cc([N+](=O)[O-])ccc3o2)CCO1.
What is the InChIKey of [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine?
The InChIKey is IKYXCSZEPFURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-6-9-7-15(3-4-19-9)12-14-10-5-8(16(17)18)1-2-11(10)20-12/h1-2,5,9H,3-4,6-7,13H2.
What are the key properties of [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine?
[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine has a molecular weight of 278.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine is sourced from PubChem (CID 114399352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).