1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine

C14H15N3O3 — CID 62506472

IUPAC1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
SMILESCOCc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C14H15N3O3/c1-20-9-10-3-2-4-11(7-10)16-14-6-5-12(17(18)19)8-13(14)15/h2-8,16H,9,15H2,1H3
InChIKeyUNSTYMGQMZTUCT-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.07
Rot. Bonds5

About 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine

1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine (PubChem CID 62506472) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
PubChem CID62506472
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
SMILESCOCc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C14H15N3O3/c1-20-9-10-3-2-4-11(7-10)16-14-6-5-12(17(18)19)8-13(14)15/h2-8,16H,9,15H2,1H3
InChIKeyUNSTYMGQMZTUCT-UHFFFAOYSA-N
XLogP3.07
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.07
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

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644
4,5-dimethoxy-2-N-[3-(methoxymethyl)phenyl]benzene-1,2-diamine
CID 83004428
4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
CID 82784847
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
5-fluoro-2-[3-(methoxymethyl)anilino]benzonitrile
CID 63669379

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine (CID 62506472) is 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine is COCc1cccc(Nc2ccc([N+](=O)[O-])cc2N)c1.
What is the InChIKey of 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine?
The InChIKey is UNSTYMGQMZTUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-9-10-3-2-4-11(7-10)16-14-6-5-12(17(18)19)8-13(14)15/h2-8,16H,9,15H2,1H3.
What are the key properties of 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine?
1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine has a molecular weight of 273.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62506472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).