3-[(3-nitroanilino)methyl]oxolan-3-ol

C11H14N2O4 — CID 113337719

IUPAC3-[(3-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cccc(NCC2(O)CCOC2)c1
InChIInChI=1S/C11H14N2O4/c14-11(4-5-17-8-11)7-12-9-2-1-3-10(6-9)13(15)16/h1-3,6,12,14H,4-5,7-8H2
InChIKeyLFCIFAJCBFXUDP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.16
Rot. Bonds4

About 3-[(3-nitroanilino)methyl]oxolan-3-ol

3-[(3-nitroanilino)methyl]oxolan-3-ol (PubChem CID 113337719) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[(3-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(3-nitroanilino)methyl]oxolan-3-ol
PubChem CID113337719
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-[(3-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cccc(NCC2(O)CCOC2)c1
InChIInChI=1S/C11H14N2O4/c14-11(4-5-17-8-11)7-12-9-2-1-3-10(6-9)13(15)16/h1-3,6,12,14H,4-5,7-8H2
InChIKeyLFCIFAJCBFXUDP-UHFFFAOYSA-N
XLogP1.16
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.16
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-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
CID 104918033
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
1-(3-nitroanilino)propan-2-one
CID 141021170
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567
3-(3-nitroanilino)propan-1-ol
CID 13409919
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(3-nitroanilino)methyl]oxolan-3-ol (CID 113337719) is 3-[(3-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(3-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(3-nitroanilino)methyl]oxolan-3-ol is O=[N+]([O-])c1cccc(NCC2(O)CCOC2)c1.
What is the InChIKey of 3-[(3-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is LFCIFAJCBFXUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-11(4-5-17-8-11)7-12-9-2-1-3-10(6-9)13(15)16/h1-3,6,12,14H,4-5,7-8H2.
What are the key properties of 3-[(3-nitroanilino)methyl]oxolan-3-ol?
3-[(3-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 238.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 113337719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).