2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline

C11H12Cl2N2O4 — CID 104917235

IUPAC2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2COCCO2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O4/c12-9-3-7(15(16)17)4-10(13)11(9)14-5-8-6-18-1-2-19-8/h3-4,8,14H,1-2,5-6H2
InChIKeyWRZPBJHQERKELY-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.73
Rot. Bonds4

About 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline

2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline (PubChem CID 104917235) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
PubChem CID104917235
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2COCCO2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O4/c12-9-3-7(15(16)17)4-10(13)11(9)14-5-8-6-18-1-2-19-8/h3-4,8,14H,1-2,5-6H2
InChIKeyWRZPBJHQERKELY-UHFFFAOYSA-N
XLogP2.73
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 107200159
2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
CID 104917974
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
CID 115555745
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
N-(1,4-dioxan-2-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80733269
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881704
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline (CID 104917235) is 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1cc(Cl)c(NCC2COCCO2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline?
The InChIKey is WRZPBJHQERKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c12-9-3-7(15(16)17)4-10(13)11(9)14-5-8-6-18-1-2-19-8/h3-4,8,14H,1-2,5-6H2.
What are the key properties of 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline?
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline has a molecular weight of 307.13 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 104917235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).