1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine

C13H13N3O3 — CID 106751307

IUPAC1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-11(13)15-9-6-7-12(16(17)18)10(14)8-9/h2-8,15H,14H2,1H3
InChIKeyJEBFTFIYZMOENK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.93
Rot. Bonds4

About 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine

1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106751307) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
PubChem CID106751307
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-11(13)15-9-6-7-12(16(17)18)10(14)8-9/h2-8,15H,14H2,1H3
InChIKeyJEBFTFIYZMOENK-UHFFFAOYSA-N
XLogP2.93
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.93
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-[2-(2-methoxyethyl)phenyl]-4-nitrobenzene-1,3-diamine
CID 106751907
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751443
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
1-N,3-N-bis(2-methoxyphenyl)benzene-1,3-diamine
CID 19024304
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
2-methoxy-N-(2,4,6-trinitrophenoxy)aniline
CID 88595157
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine (CID 106751307) is 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine is COc1ccccc1Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is JEBFTFIYZMOENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-11(13)15-9-6-7-12(16(17)18)10(14)8-9/h2-8,15H,14H2,1H3.
What are the key properties of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 259.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).