N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine

C13H15N3O4 — CID 106404926

IUPACN-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
SMILESC=CCCOCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H15N3O4/c1-2-3-8-19-9-7-14-13-15-12-10(16(17)18)5-4-6-11(12)20-13/h2,4-6H,1,3,7-9H2,(H,14,15)
InChIKeySSSSTRVPLIOKIJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.74
Rot. Bonds8

About N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine

N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 106404926) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID106404926
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
SMILESC=CCCOCCNc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H15N3O4/c1-2-3-8-19-9-7-14-13-15-12-10(16(17)18)5-4-6-11(12)20-13/h2,4-6H,1,3,7-9H2,(H,14,15)
InChIKeySSSSTRVPLIOKIJ-UHFFFAOYSA-N
XLogP2.74
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine (CID 106404926) is N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine is C=CCCOCCNc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is SSSSTRVPLIOKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-3-8-19-9-7-14-13-15-12-10(16(17)18)5-4-6-11(12)20-13/h2,4-6H,1,3,7-9H2,(H,14,15).
What are the key properties of N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine?
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 277.28 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106404926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).