N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

C12H16N4O3 — CID 79881765

IUPACN-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCCNCCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-2-13-6-3-7-14-12-15-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyTWMJYGVAAGKOHM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.15
Rot. Bonds7

About N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine

N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 79881765) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID79881765
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCCNCCCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H16N4O3/c1-2-13-6-3-7-14-12-15-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyTWMJYGVAAGKOHM-UHFFFAOYSA-N
XLogP2.15
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 79881765) is N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is CCNCCCNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is TWMJYGVAAGKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-13-6-3-7-14-12-15-10-5-4-9(16(17)18)8-11(10)19-12/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 264.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 79881765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).