4-nitro-2-(oxan-4-yloxymethyl)aniline

C12H16N2O4 — CID 55044799

IUPAC4-nitro-2-(oxan-4-yloxymethyl)aniline
SMILESNc1ccc([N+](=O)[O-])cc1COC1CCOCC1
InChIInChI=1S/C12H16N2O4/c13-12-2-1-10(14(15)16)7-9(12)8-18-11-3-5-17-6-4-11/h1-2,7,11H,3-6,8,13H2
InChIKeyWBWPTRJNHBNGRG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.87
Rot. Bonds4

About 4-nitro-2-(oxan-4-yloxymethyl)aniline

4-nitro-2-(oxan-4-yloxymethyl)aniline (PubChem CID 55044799) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-nitro-2-(oxan-4-yloxymethyl)aniline.

Molecular Properties

Compound Name4-nitro-2-(oxan-4-yloxymethyl)aniline
PubChem CID55044799
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-nitro-2-(oxan-4-yloxymethyl)aniline
SMILESNc1ccc([N+](=O)[O-])cc1COC1CCOCC1
InChIInChI=1S/C12H16N2O4/c13-12-2-1-10(14(15)16)7-9(12)8-18-11-3-5-17-6-4-11/h1-2,7,11H,3-6,8,13H2
InChIKeyWBWPTRJNHBNGRG-UHFFFAOYSA-N
XLogP1.87
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63706934
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
4-(4-nitrophenoxy)oxane
CID 118705229
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
4-nitro-2-propylaniline
CID 21492038
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(oxan-4-yloxymethyl)aniline?
The IUPAC name of 4-nitro-2-(oxan-4-yloxymethyl)aniline (CID 55044799) is 4-nitro-2-(oxan-4-yloxymethyl)aniline.
What is the SMILES notation for 4-nitro-2-(oxan-4-yloxymethyl)aniline?
The canonical SMILES for 4-nitro-2-(oxan-4-yloxymethyl)aniline is Nc1ccc([N+](=O)[O-])cc1COC1CCOCC1.
What is the InChIKey of 4-nitro-2-(oxan-4-yloxymethyl)aniline?
The InChIKey is WBWPTRJNHBNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-12-2-1-10(14(15)16)7-9(12)8-18-11-3-5-17-6-4-11/h1-2,7,11H,3-6,8,13H2.
What are the key properties of 4-nitro-2-(oxan-4-yloxymethyl)aniline?
4-nitro-2-(oxan-4-yloxymethyl)aniline has a molecular weight of 252.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(oxan-4-yloxymethyl)aniline is sourced from PubChem (CID 55044799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).