3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol

C12H14Cl2N2O4 — CID 106102476

IUPAC3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N2O4/c1-7-12(17,2-3-20-7)6-15-10-4-8(13)9(14)5-11(10)16(18)19/h4-5,7,15,17H,2-3,6H2,1H3
InChIKeyXRAPWGNMTJFXJF-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.85
Rot. Bonds4

About 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol

3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol (PubChem CID 106102476) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol
PubChem CID106102476
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N2O4/c1-7-12(17,2-3-20-7)6-15-10-4-8(13)9(14)5-11(10)16(18)19/h4-5,7,15,17H,2-3,6H2,1H3
InChIKeyXRAPWGNMTJFXJF-UHFFFAOYSA-N
XLogP2.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.85
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-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
CID 106103503
4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
CID 105418877
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106103690
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
CID 107419088
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106102324
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106102296
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol (CID 106102476) is 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol is CC1OCCC1(O)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol?
The InChIKey is XRAPWGNMTJFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-7-12(17,2-3-20-7)6-15-10-4-8(13)9(14)5-11(10)16(18)19/h4-5,7,15,17H,2-3,6H2,1H3.
What are the key properties of 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol?
3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol has a molecular weight of 321.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).