[4-(3-nitroanilino)oxan-4-yl]methanol

C12H16N2O4 — CID 114170363

IUPAC[4-(3-nitroanilino)oxan-4-yl]methanol
SMILESO=[N+]([O-])c1cccc(NC2(CO)CCOCC2)c1
InChIInChI=1S/C12H16N2O4/c15-9-12(4-6-18-7-5-12)13-10-2-1-3-11(8-10)14(16)17/h1-3,8,13,15H,4-7,9H2
InChIKeyYDTAAWATNZVKHR-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.55
Rot. Bonds4

About [4-(3-nitroanilino)oxan-4-yl]methanol

[4-(3-nitroanilino)oxan-4-yl]methanol (PubChem CID 114170363) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [4-(3-nitroanilino)oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-(3-nitroanilino)oxan-4-yl]methanol
PubChem CID114170363
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[4-(3-nitroanilino)oxan-4-yl]methanol
SMILESO=[N+]([O-])c1cccc(NC2(CO)CCOCC2)c1
InChIInChI=1S/C12H16N2O4/c15-9-12(4-6-18-7-5-12)13-10-2-1-3-11(8-10)14(16)17/h1-3,8,13,15H,4-7,9H2
InChIKeyYDTAAWATNZVKHR-UHFFFAOYSA-N
XLogP1.55
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.55
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

[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol
CID 106301187
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
[4-[(6-amino-4-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106301141
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
[4-(4-iodo-2-nitroanilino)oxan-4-yl]methanol
CID 106299967
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
N-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 106296873
N-(3-nitrophenyl)-4-thiophen-2-yloxane-4-carboxamide
CID 7243583

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitroanilino)oxan-4-yl]methanol?
The IUPAC name of [4-(3-nitroanilino)oxan-4-yl]methanol (CID 114170363) is [4-(3-nitroanilino)oxan-4-yl]methanol.
What is the SMILES notation for [4-(3-nitroanilino)oxan-4-yl]methanol?
The canonical SMILES for [4-(3-nitroanilino)oxan-4-yl]methanol is O=[N+]([O-])c1cccc(NC2(CO)CCOCC2)c1.
What is the InChIKey of [4-(3-nitroanilino)oxan-4-yl]methanol?
The InChIKey is YDTAAWATNZVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-9-12(4-6-18-7-5-12)13-10-2-1-3-11(8-10)14(16)17/h1-3,8,13,15H,4-7,9H2.
What are the key properties of [4-(3-nitroanilino)oxan-4-yl]methanol?
[4-(3-nitroanilino)oxan-4-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitroanilino)oxan-4-yl]methanol is sourced from PubChem (CID 114170363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).