3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

C21H25N6O10P — CID 59720968

IUPAC3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCCOP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N6O10P/c1-2-35-38(33,36-16-7-5-15(6-8-16)26(29)30)14-4-13-34-21(28)23-12-3-11-22-17-9-10-18(27(31)32)20-19(17)24-37-25-20/h5-10,22H,2-4,11-14H2,1H3,(H,23,28)
InChIKeyGOBPALJLQJDUKU-UHFFFAOYSA-N
MW552.44 g/mol
LogP4.27
Rot. Bonds15

About 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate

3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (PubChem CID 59720968) has the molecular formula C21H25N6O10P and a molecular weight of 552.44 g/mol. Its IUPAC name is 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.

Molecular Properties

Compound Name3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
PubChem CID59720968
Molecular FormulaC21H25N6O10P
Molecular Weight552.44 g/mol
Exact Mass552.14
IUPAC Name3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
SMILESCCOP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N6O10P/c1-2-35-38(33,36-16-7-5-15(6-8-16)26(29)30)14-4-13-34-21(28)23-12-3-11-22-17-9-10-18(27(31)32)20-19(17)24-37-25-20/h5-10,22H,2-4,11-14H2,1H3,(H,23,28)
InChIKeyGOBPALJLQJDUKU-UHFFFAOYSA-N
XLogP4.27
TPSA211.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The IUPAC name of 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate (CID 59720968) is 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate.
What is the SMILES notation for 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The canonical SMILES for 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is CCOP(=O)(CCCOC(=O)NCCCNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
The InChIKey is GOBPALJLQJDUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O10P/c1-2-35-38(33,36-16-7-5-15(6-8-16)26(29)30)14-4-13-34-21(28)23-12-3-11-22-17-9-10-18(27(31)32)20-19(17)24-37-25-20/h5-10,22H,2-4,11-14H2,1H3,(H,23,28).
What are the key properties of 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate?
3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate has a molecular weight of 552.44 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate is sourced from PubChem (CID 59720968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).