1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one

C27H36N5O9P — CID 58428237

IUPAC1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one
SMILESCCCCCCP(=O)(OCCCC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H36N5O9P/c1-2-3-4-8-20-42(38,40-23-14-12-21(13-15-23)31(34)35)39-19-9-11-22(33)10-6-5-7-18-28-24-16-17-25(32(36)37)27-26(24)29-41-30-27/h12-17,28H,2-11,18-20H2,1H3
InChIKeyDBTRCHRFBBSLHX-UHFFFAOYSA-N
MW605.59 g/mol
LogP7.23
Rot. Bonds21

About 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one

1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one (PubChem CID 58428237) has the molecular formula C27H36N5O9P and a molecular weight of 605.59 g/mol. Its IUPAC name is 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one.

Molecular Properties

Compound Name1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one
PubChem CID58428237
Molecular FormulaC27H36N5O9P
Molecular Weight605.59 g/mol
Exact Mass605.23
IUPAC Name1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one
SMILESCCCCCCP(=O)(OCCCC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H36N5O9P/c1-2-3-4-8-20-42(38,40-23-14-12-21(13-15-23)31(34)35)39-19-9-11-22(33)10-6-5-7-18-28-24-16-17-25(32(36)37)27-26(24)29-41-30-27/h12-17,28H,2-11,18-20H2,1H3
InChIKeyDBTRCHRFBBSLHX-UHFFFAOYSA-N
XLogP7.23
TPSA189.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one?
The IUPAC name of 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one (CID 58428237) is 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one.
What is the SMILES notation for 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one?
The canonical SMILES for 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one is CCCCCCP(=O)(OCCCC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one?
The InChIKey is DBTRCHRFBBSLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N5O9P/c1-2-3-4-8-20-42(38,40-23-14-12-21(13-15-23)31(34)35)39-19-9-11-22(33)10-6-5-7-18-28-24-16-17-25(32(36)37)27-26(24)29-41-30-27/h12-17,28H,2-11,18-20H2,1H3.
What are the key properties of 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one?
1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one has a molecular weight of 605.59 g/mol, XLogP of 7.23, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-9-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]nonan-4-one is sourced from PubChem (CID 58428237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).