ethane;2-methoxy-4-methyl-5-nitroaniline

C12H22N2O3 — CID 145393912

IUPACethane;2-methoxy-4-methyl-5-nitroaniline
SMILESCC.CC.COc1cc(C)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H10N2O3.2C2H6/c1-5-3-8(13-2)6(9)4-7(5)10(11)12;2*1-2/h3-4H,9H2,1-2H3;2*1-2H3
InChIKeyVLSPVONTTMTWBG-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.55
Rot. Bonds2

About ethane;2-methoxy-4-methyl-5-nitroaniline

ethane;2-methoxy-4-methyl-5-nitroaniline (PubChem CID 145393912) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethane;2-methoxy-4-methyl-5-nitroaniline.

Molecular Properties

Compound Nameethane;2-methoxy-4-methyl-5-nitroaniline
PubChem CID145393912
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethane;2-methoxy-4-methyl-5-nitroaniline
SMILESCC.CC.COc1cc(C)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H10N2O3.2C2H6/c1-5-3-8(13-2)6(9)4-7(5)10(11)12;2*1-2/h3-4H,9H2,1-2H3;2*1-2H3
InChIKeyVLSPVONTTMTWBG-UHFFFAOYSA-N
XLogP3.55
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-2-methoxy-4-methylaniline;4-chloro-5-methyl-2-nitrophenol
CID 160662548
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]aniline
CID 18987570
5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
CID 87659403
4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 159565656
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
5-methoxy-2-[2-(2-methylphenoxy)ethoxy]-4-nitroaniline
CID 71849874

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-4-methyl-5-nitroaniline?
The IUPAC name of ethane;2-methoxy-4-methyl-5-nitroaniline (CID 145393912) is ethane;2-methoxy-4-methyl-5-nitroaniline.
What is the SMILES notation for ethane;2-methoxy-4-methyl-5-nitroaniline?
The canonical SMILES for ethane;2-methoxy-4-methyl-5-nitroaniline is CC.CC.COc1cc(C)c([N+](=O)[O-])cc1N.
What is the InChIKey of ethane;2-methoxy-4-methyl-5-nitroaniline?
The InChIKey is VLSPVONTTMTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.2C2H6/c1-5-3-8(13-2)6(9)4-7(5)10(11)12;2*1-2/h3-4H,9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methoxy-4-methyl-5-nitroaniline?
ethane;2-methoxy-4-methyl-5-nitroaniline has a molecular weight of 242.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-4-methyl-5-nitroaniline is sourced from PubChem (CID 145393912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).