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

C17H17N5O5 — CID 2938804

IUPACN-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccccc1Nc1cc(N2CCOCC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5/c1-25-14-5-3-2-4-11(14)18-12-10-13(21-6-8-26-9-7-21)15-16(20-27-19-15)17(12)22(23)24/h2-5,10,18H,6-9H2,1H3
InChIKeySAOLVHFXHTZATP-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.72
Rot. Bonds5

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

N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2938804) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2938804
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC NameN-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCOc1ccccc1Nc1cc(N2CCOCC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O5/c1-25-14-5-3-2-4-11(14)18-12-10-13(21-6-8-26-9-7-21)15-16(20-27-19-15)17(12)22(23)24/h2-5,10,18H,6-9H2,1H3
InChIKeySAOLVHFXHTZATP-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-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2938804) is N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is COc1ccccc1Nc1cc(N2CCOCC2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is SAOLVHFXHTZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-25-14-5-3-2-4-11(14)18-12-10-13(21-6-8-26-9-7-21)15-16(20-27-19-15)17(12)22(23)24/h2-5,10,18H,6-9H2,1H3.
What are the key properties of N-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(2-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-(2-methoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2938804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).