3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol

C12H16N2O5 — CID 103847676

IUPAC3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
SMILESCOc1ccc(NCC2(O)CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-18-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-19-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyFOQYNEQMSFGZLF-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.17
Rot. Bonds5

About 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol

3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol (PubChem CID 103847676) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
PubChem CID103847676
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
SMILESCOc1ccc(NCC2(O)CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-18-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-19-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyFOQYNEQMSFGZLF-UHFFFAOYSA-N
XLogP1.17
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol (CID 103847676) is 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol is COc1ccc(NCC2(O)CCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is FOQYNEQMSFGZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-19-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3.
What are the key properties of 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol?
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 268.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 103847676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).