aniline;2-methoxy-4-nitroaniline

C13H15N3O3 — CID 154966148

IUPACaniline;2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1N.Nc1ccccc1
InChIInChI=1S/C7H8N2O3.C6H7N/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2
InChIKeyLCGABNGRXSNOBE-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.45
Rot. Bonds2

About aniline;2-methoxy-4-nitroaniline

aniline;2-methoxy-4-nitroaniline (PubChem CID 154966148) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is aniline;2-methoxy-4-nitroaniline.

Molecular Properties

Compound Nameaniline;2-methoxy-4-nitroaniline
PubChem CID154966148
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameaniline;2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1N.Nc1ccccc1
InChIInChI=1S/C7H8N2O3.C6H7N/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2
InChIKeyLCGABNGRXSNOBE-UHFFFAOYSA-N
XLogP2.45
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

aniline;2-methyl-5-nitroaniline
CID 154966094
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71480758
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
2-methoxy-4-nitrobenzenethiol
CID 22148741
(2-methoxy-5-nitrophenyl) 2,2-diphenylacetate
CID 8908474
(2-amino-5-nitrophenyl) formate
CID 174961897
ethane;2-methoxy-4-nitrophenol
CID 91188946

Frequently Asked Questions

What is the IUPAC name of aniline;2-methoxy-4-nitroaniline?
The IUPAC name of aniline;2-methoxy-4-nitroaniline (CID 154966148) is aniline;2-methoxy-4-nitroaniline.
What is the SMILES notation for aniline;2-methoxy-4-nitroaniline?
The canonical SMILES for aniline;2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1N.Nc1ccccc1.
What is the InChIKey of aniline;2-methoxy-4-nitroaniline?
The InChIKey is LCGABNGRXSNOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3.C6H7N/c1-12-7-4-5(9(10)11)2-3-6(7)8;7-6-4-2-1-3-5-6/h2-4H,8H2,1H3;1-5H,7H2.
What are the key properties of aniline;2-methoxy-4-nitroaniline?
aniline;2-methoxy-4-nitroaniline has a molecular weight of 261.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-methoxy-4-nitroaniline is sourced from PubChem (CID 154966148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).