1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine

C11H12Cl2N3O4P — CID 135133666

IUPAC1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1cc(Cl)c(COP(=O)(N2CC2)N2CC2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N3O4P/c12-10-5-8(16(17)18)6-11(13)9(10)7-20-21(19,14-1-2-14)15-3-4-15/h5-6H,1-4,7H2
InChIKeyDAIQTARMWFNYOV-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.16
Rot. Bonds6

About 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine (PubChem CID 135133666) has the molecular formula C11H12Cl2N3O4P and a molecular weight of 352.11 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine
PubChem CID135133666
Molecular FormulaC11H12Cl2N3O4P
Molecular Weight352.11 g/mol
Exact Mass350.99
IUPAC Name1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1cc(Cl)c(COP(=O)(N2CC2)N2CC2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N3O4P/c12-10-5-8(16(17)18)6-11(13)9(10)7-20-21(19,14-1-2-14)15-3-4-15/h5-6H,1-4,7H2
InChIKeyDAIQTARMWFNYOV-UHFFFAOYSA-N
XLogP3.16
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichloro-4-nitrophenyl) dihydrogen phosphate
CID 3082633
(2,6-dichloro-4-nitrophenyl) hydrogen phosphate
CID 4205027
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-(2,6-dichloro-4-nitrophenyl)piperidin-1-amine
CID 106891652
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
cis-(2,6-dichloro-4-nitrophenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758720
(3-chloro-2-methyl-5-nitrophenyl)methanamine
CID 130778123

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine (CID 135133666) is 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine is O=[N+]([O-])c1cc(Cl)c(COP(=O)(N2CC2)N2CC2)c(Cl)c1.
What is the InChIKey of 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine?
The InChIKey is DAIQTARMWFNYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N3O4P/c12-10-5-8(16(17)18)6-11(13)9(10)7-20-21(19,14-1-2-14)15-3-4-15/h5-6H,1-4,7H2.
What are the key properties of 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine has a molecular weight of 352.11 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[(2,6-dichloro-4-nitrophenyl)methoxy]phosphoryl]aziridine is sourced from PubChem (CID 135133666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).