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

C17H19N5O5 — CID 6617280

IUPAC3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCOc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C17H19N5O5/c1-26-12-5-3-11(4-6-12)10-19-13-9-14(18-7-2-8-23)17(22(24)25)16-15(13)20-27-21-16/h3-6,9,18-19,23H,2,7-8,10H2,1H3
InChIKeyLFGXDIMWLNGKAW-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.55
Rot. Bonds9

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

3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 6617280) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
PubChem CID6617280
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
SMILESCOc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C17H19N5O5/c1-26-12-5-3-11(4-6-12)10-19-13-9-14(18-7-2-8-23)17(22(24)25)16-15(13)20-27-21-16/h3-6,9,18-19,23H,2,7-8,10H2,1H3
InChIKeyLFGXDIMWLNGKAW-UHFFFAOYSA-N
XLogP2.55
TPSA135.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.55
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-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 6617280) is 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is COc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
The InChIKey is LFGXDIMWLNGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-26-12-5-3-11(4-6-12)10-19-13-9-14(18-7-2-8-23)17(22(24)25)16-15(13)20-27-21-16/h3-6,9,18-19,23H,2,7-8,10H2,1H3.
What are the key properties of 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?
3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 373.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-methoxyphenyl)methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 6617280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).