4-methyl-2-nitro-N-(oxan-2-yloxy)aniline

C12H16N2O4 — CID 133389460

IUPAC4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
SMILESCc1ccc(NOC2CCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9-5-6-10(11(8-9)14(15)16)13-18-12-4-2-3-7-17-12/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyQQCUZIFOKVKEBC-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.77
Rot. Bonds4

About 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline

4-methyl-2-nitro-N-(oxan-2-yloxy)aniline (PubChem CID 133389460) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
PubChem CID133389460
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
SMILESCc1ccc(NOC2CCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9-5-6-10(11(8-9)14(15)16)13-18-12-4-2-3-7-17-12/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyQQCUZIFOKVKEBC-UHFFFAOYSA-N
XLogP2.77
TPSA73.63 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 ≤ 52.77
H-Bond Donors ≤ 51
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-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate
CID 133389893
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline?
The IUPAC name of 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline (CID 133389460) is 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline?
The canonical SMILES for 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline is Cc1ccc(NOC2CCCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline?
The InChIKey is QQCUZIFOKVKEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-5-6-10(11(8-9)14(15)16)13-18-12-4-2-3-7-17-12/h5-6,8,12-13H,2-4,7H2,1H3.
What are the key properties of 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline?
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline has a molecular weight of 252.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-(oxan-2-yloxy)aniline is sourced from PubChem (CID 133389460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).