N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C23H30N5O8P — CID 58428229

IUPACN-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCP(=O)(OC[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N5O8P/c1-4-5-6-7-14-37(33,35-18-10-8-17(9-11-18)27(29)30)34-15-20(16(2)3)24-19-12-13-21(28(31)32)23-22(19)25-36-26-23/h8-13,16,20,24H,4-7,14-15H2,1-3H3/t20-,37?/m0/s1
InChIKeyADPMUPWMDMUXJM-PTJRXNEBSA-N
MW535.49 g/mol
LogP6.34
Rot. Bonds15

About N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 58428229) has the molecular formula C23H30N5O8P and a molecular weight of 535.49 g/mol. Its IUPAC name is N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID58428229
Molecular FormulaC23H30N5O8P
Molecular Weight535.49 g/mol
Exact Mass535.18
IUPAC NameN-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCP(=O)(OC[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H30N5O8P/c1-4-5-6-7-14-37(33,35-18-10-8-17(9-11-18)27(29)30)34-15-20(16(2)3)24-19-12-13-21(28(31)32)23-22(19)25-36-26-23/h8-13,16,20,24H,4-7,14-15H2,1-3H3/t20-,37?/m0/s1
InChIKeyADPMUPWMDMUXJM-PTJRXNEBSA-N
XLogP6.34
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.34
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 58428229) is N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CCCCCCP(=O)(OC[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is ADPMUPWMDMUXJM-PTJRXNEBSA-N. The full InChI is InChI=1S/C23H30N5O8P/c1-4-5-6-7-14-37(33,35-18-10-8-17(9-11-18)27(29)30)34-15-20(16(2)3)24-19-12-13-21(28(31)32)23-22(19)25-36-26-23/h8-13,16,20,24H,4-7,14-15H2,1-3H3/t20-,37?/m0/s1.
What are the key properties of N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 535.49 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-methylbutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 58428229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).