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

C12H16N2O4 — CID 78954558

IUPAC5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCC2CCCO2)c1
InChIInChI=1S/C12H16N2O4/c1-17-9-4-5-12(14(15)16)11(7-9)13-8-10-3-2-6-18-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeySIMCMZIATUBPBO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds5

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

5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 78954558) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID78954558
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCC2CCCO2)c1
InChIInChI=1S/C12H16N2O4/c1-17-9-4-5-12(14(15)16)11(7-9)13-8-10-3-2-6-18-10/h4-5,7,10,13H,2-3,6,8H2,1H3
InChIKeySIMCMZIATUBPBO-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
CID 159090492
6-methoxy-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79882191
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
CID 99826412
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 78954558) is 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline is COc1ccc([N+](=O)[O-])c(NCC2CCCO2)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is SIMCMZIATUBPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-9-4-5-12(14(15)16)11(7-9)13-8-10-3-2-6-18-10/h4-5,7,10,13H,2-3,6,8H2,1H3.
What are the key properties of 5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 252.27 g/mol, XLogP of 2.19, 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-2-ylmethyl)aniline is sourced from PubChem (CID 78954558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).