N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C18H20N5O8P — CID 58428230

IUPACN-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(C)C(COP(C)(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C18H20N5O8P/c1-11(2)15(19-14-8-9-16(23(26)27)18-17(14)20-31-21-18)10-29-32(3,28)30-13-6-4-12(5-7-13)22(24)25/h4-9,11,15,19H,10H2,1-3H3
InChIKeyBOEPRRAVWUHTKK-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.39
Rot. Bonds10

About N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 58428230) has the molecular formula C18H20N5O8P and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID58428230
Molecular FormulaC18H20N5O8P
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC NameN-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(C)C(COP(C)(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C18H20N5O8P/c1-11(2)15(19-14-8-9-16(23(26)27)18-17(14)20-31-21-18)10-29-32(3,28)30-13-6-4-12(5-7-13)22(24)25/h4-9,11,15,19H,10H2,1-3H3
InChIKeyBOEPRRAVWUHTKK-UHFFFAOYSA-N
XLogP4.39
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 58428230) is N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CC(C)C(COP(C)(=O)Oc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is BOEPRRAVWUHTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O8P/c1-11(2)15(19-14-8-9-16(23(26)27)18-17(14)20-31-21-18)10-29-32(3,28)30-13-6-4-12(5-7-13)22(24)25/h4-9,11,15,19H,10H2,1-3H3.
What are the key properties of N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 465.36 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 58428230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).