5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline

C12H16N2O4 — CID 79033445

IUPAC5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCC2CCOC2)c1
InChIInChI=1S/C12H16N2O4/c1-17-10-2-3-12(14(15)16)11(6-10)13-7-9-4-5-18-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyMEOQIUGDZLLNIU-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.05
Rot. Bonds5

About 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline

5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline (PubChem CID 79033445) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
PubChem CID79033445
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCC2CCOC2)c1
InChIInChI=1S/C12H16N2O4/c1-17-10-2-3-12(14(15)16)11(6-10)13-7-9-4-5-18-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3
InChIKeyMEOQIUGDZLLNIU-UHFFFAOYSA-N
XLogP2.05
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.05
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'}

Analyze 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
CID 159090492
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline (CID 79033445) is 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline is COc1ccc([N+](=O)[O-])c(NCC2CCOC2)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is MEOQIUGDZLLNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-10-2-3-12(14(15)16)11(6-10)13-7-9-4-5-18-8-9/h2-3,6,9,13H,4-5,7-8H2,1H3.
What are the key properties of 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline?
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 252.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 79033445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).