4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline

C24H20ClN3O4 — CID 157443998

IUPAC4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
SMILESNc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C12H10ClNO.C12H10N2O3/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10;13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H,14H2;1-8H,13H2
InChIKeyBRZVKTJTLHTMLB-UHFFFAOYSA-N
MW449.89 g/mol
LogP6.68
Rot. Bonds5

About 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline

4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline (PubChem CID 157443998) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline.

Molecular Properties

Compound Name4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
PubChem CID157443998
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
SMILESNc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C12H10ClNO.C12H10N2O3/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10;13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H,14H2;1-8H,13H2
InChIKeyBRZVKTJTLHTMLB-UHFFFAOYSA-N
XLogP6.68
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-methoxy-2-nitrophenoxy)aniline
CID 54908814
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
3-(2-nitrophenoxy)aniline
CID 12638058
(4-amino-2-nitrophenyl) hypochlorite
CID 172687565
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
azane;1-chloro-2-phenoxybenzene
CID 68980819
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
CID 68781640
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline?
The IUPAC name of 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline (CID 157443998) is 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline.
What is the SMILES notation for 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline?
The canonical SMILES for 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline is Nc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline?
The InChIKey is BRZVKTJTLHTMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO.C12H10N2O3/c13-11-3-1-2-4-12(11)15-10-7-5-9(14)6-8-10;13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H,14H2;1-8H,13H2.
What are the key properties of 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline?
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline has a molecular weight of 449.89 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline is sourced from PubChem (CID 157443998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).