3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol

C11H12Cl2N2O4 — CID 104918033

IUPAC3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2(O)CCOC2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2
InChIKeyLXMXSMZPIXCOJR-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.46
Rot. Bonds4

About 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol

3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol (PubChem CID 104918033) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
PubChem CID104918033
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cc(Cl)c(NCC2(O)CCOC2)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2
InChIKeyLXMXSMZPIXCOJR-UHFFFAOYSA-N
XLogP2.46
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143702
3-[[(5-amino-3-chloro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099483

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol (CID 104918033) is 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol is O=[N+]([O-])c1cc(Cl)c(NCC2(O)CCOC2)c(Cl)c1.
What is the InChIKey of 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is LXMXSMZPIXCOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2.
What are the key properties of 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol?
3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 307.13 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 104918033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).