3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine

C12H12N4O3 — CID 69307177

IUPAC3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2cccc(N)c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-8-5-4-7(6-10(8)16(17)18)19-11-3-1-2-9(14)12(11)15/h1-6H,13-15H2
InChIKeyVYPNIDDPTYSYLF-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.13
Rot. Bonds3

About 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine

3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine (PubChem CID 69307177) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
PubChem CID69307177
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2cccc(N)c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c13-8-5-4-7(6-10(8)16(17)18)19-11-3-1-2-9(14)12(11)15/h1-6H,13-15H2
InChIKeyVYPNIDDPTYSYLF-UHFFFAOYSA-N
XLogP2.13
TPSA130.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
3-(2-nitrophenoxy)aniline
CID 12638058
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine?
The IUPAC name of 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine (CID 69307177) is 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine?
The canonical SMILES for 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine is Nc1ccc(Oc2cccc(N)c2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine?
The InChIKey is VYPNIDDPTYSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-8-5-4-7(6-10(8)16(17)18)19-11-3-1-2-9(14)12(11)15/h1-6H,13-15H2.
What are the key properties of 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine?
3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine has a molecular weight of 260.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 69307177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).