2-nitro-5-(4-propan-2-ylphenoxy)aniline

C15H16N2O3 — CID 106751963

IUPAC2-nitro-5-(4-propan-2-ylphenoxy)aniline
SMILESCC(C)c1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-15(17(18)19)14(16)9-13/h3-10H,16H2,1-2H3
InChIKeyISFILBBMTSOULO-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.09
Rot. Bonds4

About 2-nitro-5-(4-propan-2-ylphenoxy)aniline

2-nitro-5-(4-propan-2-ylphenoxy)aniline (PubChem CID 106751963) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-nitro-5-(4-propan-2-ylphenoxy)aniline.

Molecular Properties

Compound Name2-nitro-5-(4-propan-2-ylphenoxy)aniline
PubChem CID106751963
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-nitro-5-(4-propan-2-ylphenoxy)aniline
SMILESCC(C)c1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-15(17(18)19)14(16)9-13/h3-10H,16H2,1-2H3
InChIKeyISFILBBMTSOULO-UHFFFAOYSA-N
XLogP4.09
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.09
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

4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009
5-butan-2-yloxy-2-nitroaniline
CID 106752012
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(4-propan-2-ylphenoxy)aniline?
The IUPAC name of 2-nitro-5-(4-propan-2-ylphenoxy)aniline (CID 106751963) is 2-nitro-5-(4-propan-2-ylphenoxy)aniline.
What is the SMILES notation for 2-nitro-5-(4-propan-2-ylphenoxy)aniline?
The canonical SMILES for 2-nitro-5-(4-propan-2-ylphenoxy)aniline is CC(C)c1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)cc1.
What is the InChIKey of 2-nitro-5-(4-propan-2-ylphenoxy)aniline?
The InChIKey is ISFILBBMTSOULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-15(17(18)19)14(16)9-13/h3-10H,16H2,1-2H3.
What are the key properties of 2-nitro-5-(4-propan-2-ylphenoxy)aniline?
2-nitro-5-(4-propan-2-ylphenoxy)aniline has a molecular weight of 272.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(4-propan-2-ylphenoxy)aniline is sourced from PubChem (CID 106751963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).