1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate

C28H26N6O6 — CID 159160853

IUPAC1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate
SMILESN#COc1cccc([N+](=O)[O-])c1.Nc1ccc(CC(=O)Cc2cccc([N+](=O)[O-])c2)cc1.Nc1ccc(N)cc1
InChIInChI=1S/C15H14N2O3.C7H4N2O3.C6H8N2/c16-13-6-4-11(5-7-13)9-15(18)10-12-2-1-3-14(8-12)17(19)20;8-5-12-7-3-1-2-6(4-7)9(10)11;7-5-1-2-6(8)4-3-5/h1-8H,9-10,16H2;1-4H;1-4H,7-8H2
InChIKeyKKLQPXQNUKYWTD-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.84
Rot. Bonds7

About 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate

1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate (PubChem CID 159160853) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate
PubChem CID159160853
Molecular FormulaC28H26N6O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate
SMILESN#COc1cccc([N+](=O)[O-])c1.Nc1ccc(CC(=O)Cc2cccc([N+](=O)[O-])c2)cc1.Nc1ccc(N)cc1
InChIInChI=1S/C15H14N2O3.C7H4N2O3.C6H8N2/c16-13-6-4-11(5-7-13)9-15(18)10-12-2-1-3-14(8-12)17(19)20;8-5-12-7-3-1-2-6(4-7)9(10)11;7-5-1-2-6(8)4-3-5/h1-8H,9-10,16H2;1-4H;1-4H,7-8H2
InChIKeyKKLQPXQNUKYWTD-UHFFFAOYSA-N
XLogP4.84
TPSA214.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

sodium 2-(3-nitrophenyl)acetate
CID 20571503
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate?
The IUPAC name of 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate (CID 159160853) is 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate is N#COc1cccc([N+](=O)[O-])c1.Nc1ccc(CC(=O)Cc2cccc([N+](=O)[O-])c2)cc1.Nc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate?
The InChIKey is KKLQPXQNUKYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C7H4N2O3.C6H8N2/c16-13-6-4-11(5-7-13)9-15(18)10-12-2-1-3-14(8-12)17(19)20;8-5-12-7-3-1-2-6(4-7)9(10)11;7-5-1-2-6(8)4-3-5/h1-8H,9-10,16H2;1-4H;1-4H,7-8H2.
What are the key properties of 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate?
1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate has a molecular weight of 542.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate is sourced from PubChem (CID 159160853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).