3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

C16H17N5O5 — CID 4098455

IUPAC3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCOc1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C16H17N5O5/c1-25-11-5-3-10(4-6-11)18-12-9-13(17-7-2-8-22)16(21(23)24)15-14(12)19-26-20-15/h3-6,9,17-18,22H,2,7-8H2,1H3
InChIKeyWEDXGHLYUPODEI-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.68
Rot. Bonds8

About 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 4098455) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
PubChem CID4098455
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCOc1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C16H17N5O5/c1-25-11-5-3-10(4-6-11)18-12-9-13(17-7-2-8-22)16(21(23)24)15-14(12)19-26-20-15/h3-6,9,17-18,22H,2,7-8H2,1H3
InChIKeyWEDXGHLYUPODEI-UHFFFAOYSA-N
XLogP2.68
TPSA135.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 4098455) is 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is COc1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The InChIKey is WEDXGHLYUPODEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-25-11-5-3-10(4-6-11)18-12-9-13(17-7-2-8-22)16(21(23)24)15-14(12)19-26-20-15/h3-6,9,17-18,22H,2,7-8H2,1H3.
What are the key properties of 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 359.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-methoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 4098455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).