N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine

C17H17N5O5 — CID 2904458

IUPACN-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O5/c1-25-12-4-2-3-11(9-12)18-13-10-14(21-5-7-26-8-6-21)15-16(20-27-19-15)17(13)22(23)24/h2-4,9-10,18H,5-8H2,1H3
InChIKeyWHKNKJABNGBMGT-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.72
Rot. Bonds5

About N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2904458) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2904458
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC NameN-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O5/c1-25-12-4-2-3-11(9-12)18-13-10-14(21-5-7-26-8-6-21)15-16(20-27-19-15)17(13)22(23)24/h2-4,9-10,18H,5-8H2,1H3
InChIKeyWHKNKJABNGBMGT-UHFFFAOYSA-N
XLogP2.72
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2904458) is N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is COc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is WHKNKJABNGBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-25-12-4-2-3-11(9-12)18-13-10-14(21-5-7-26-8-6-21)15-16(20-27-19-15)17(13)22(23)24/h2-4,9-10,18H,5-8H2,1H3.
What are the key properties of N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 371.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2904458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).