4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

C12H15N3O5 — CID 106162041

IUPAC4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCOCC(CCO)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C12H15N3O5/c1-19-7-8(4-5-16)13-12-14-10-6-9(15(17)18)2-3-11(10)20-12/h2-3,6,8,16H,4-5,7H2,1H3,(H,13,14)
InChIKeyQGVYFFZVBVWMOV-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.55
Rot. Bonds7

About 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol

4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (PubChem CID 106162041) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
PubChem CID106162041
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
SMILESCOCC(CCO)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C12H15N3O5/c1-19-7-8(4-5-16)13-12-14-10-6-9(15(17)18)2-3-11(10)20-12/h2-3,6,8,16H,4-5,7H2,1H3,(H,13,14)
InChIKeyQGVYFFZVBVWMOV-UHFFFAOYSA-N
XLogP1.55
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
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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Related Compounds

3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
4-methoxy-3-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]butan-1-ol
CID 106163078
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106388770
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The IUPAC name of 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol (CID 106162041) is 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol.
What is the SMILES notation for 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The canonical SMILES for 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is COCC(CCO)Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
The InChIKey is QGVYFFZVBVWMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-7-8(4-5-16)13-12-14-10-6-9(15(17)18)2-3-11(10)20-12/h2-3,6,8,16H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol?
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol has a molecular weight of 281.27 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol is sourced from PubChem (CID 106162041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).