N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C21H26N5O8P — CID 58428241

IUPACN-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCP(=O)(OCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N5O8P/c1-2-3-4-5-15-35(31,33-17-9-7-16(8-10-17)25(27)28)32-14-6-13-22-18-11-12-19(26(29)30)21-20(18)23-34-24-21/h7-12,22H,2-6,13-15H2,1H3
InChIKeyINYASHLFBMPDEM-UHFFFAOYSA-N
MW507.44 g/mol
LogP5.71
Rot. Bonds15

About N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 58428241) has the molecular formula C21H26N5O8P and a molecular weight of 507.44 g/mol. Its IUPAC name is N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID58428241
Molecular FormulaC21H26N5O8P
Molecular Weight507.44 g/mol
Exact Mass507.15
IUPAC NameN-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCP(=O)(OCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N5O8P/c1-2-3-4-5-15-35(31,33-17-9-7-16(8-10-17)25(27)28)32-14-6-13-22-18-11-12-19(26(29)30)21-20(18)23-34-24-21/h7-12,22H,2-6,13-15H2,1H3
InChIKeyINYASHLFBMPDEM-UHFFFAOYSA-N
XLogP5.71
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 58428241) is N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CCCCCCP(=O)(OCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is INYASHLFBMPDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O8P/c1-2-3-4-5-15-35(31,33-17-9-7-16(8-10-17)25(27)28)32-14-6-13-22-18-11-12-19(26(29)30)21-20(18)23-34-24-21/h7-12,22H,2-6,13-15H2,1H3.
What are the key properties of N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 507.44 g/mol, XLogP of 5.71, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[hexyl-(4-nitrophenoxy)phosphoryl]oxypropyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 58428241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).