tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane

C21H20Br2N3O3P — CID 4070185

IUPACtert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
SMILESCC(C)(C)P(=Nc1ccccc1[N+](=O)[O-])(Oc1ccc(Br)cc1Br)c1ccncc1
InChIInChI=1S/C21H20Br2N3O3P/c1-21(2,3)30(16-10-12-24-13-11-16,29-20-9-8-15(22)14-17(20)23)25-18-6-4-5-7-19(18)26(27)28/h4-14H,1-3H3
InChIKeyKDCGPDCPKIZWEV-UHFFFAOYSA-N
MW553.19 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane

tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane (PubChem CID 4070185) has the molecular formula C21H20Br2N3O3P and a molecular weight of 553.19 g/mol. Its IUPAC name is tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane.

Molecular Properties

Compound Nametert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
PubChem CID4070185
Molecular FormulaC21H20Br2N3O3P
Molecular Weight553.19 g/mol
Exact Mass550.96
IUPAC Nametert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
SMILESCC(C)(C)P(=Nc1ccccc1[N+](=O)[O-])(Oc1ccc(Br)cc1Br)c1ccncc1
InChIInChI=1S/C21H20Br2N3O3P/c1-21(2,3)30(16-10-12-24-13-11-16,29-20-9-8-15(22)14-17(20)23)25-18-6-4-5-7-19(18)26(27)28/h4-14H,1-3H3
InChIKeyKDCGPDCPKIZWEV-UHFFFAOYSA-N
XLogP7.47
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.19
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(2,4-dibromophenoxy)-(2-methoxy-5-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane
CID 4224578
4-[[tert-butyl-(2,4-dibromophenoxy)-pyridin-4-yl-λ5-phosphanylidene]amino]benzenesulfonamide
CID 3530268
6-(2,4-dibromophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80878170
(3-bromophenoxy)-tert-butyl-(4-ethoxy-2-nitrophenyl)imino-(2-propylindazol-3-yl)-λ5-phosphane
CID 4571492
1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
CID 87897015
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
3-bromo-2-(2-nitrophenoxy)pyridine
CID 61373940
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
(2-bromo-5-nitrophenyl)imino-tert-butyl-(5-methylfuran-2-yl)-quinolin-8-yloxy-λ5-phosphane
CID 97354586

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The IUPAC name of tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane (CID 4070185) is tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane.
What is the SMILES notation for tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The canonical SMILES for tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane is CC(C)(C)P(=Nc1ccccc1[N+](=O)[O-])(Oc1ccc(Br)cc1Br)c1ccncc1.
What is the InChIKey of tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
The InChIKey is KDCGPDCPKIZWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N3O3P/c1-21(2,3)30(16-10-12-24-13-11-16,29-20-9-8-15(22)14-17(20)23)25-18-6-4-5-7-19(18)26(27)28/h4-14H,1-3H3.
What are the key properties of tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane?
tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane has a molecular weight of 553.19 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2,4-dibromophenoxy)-(2-nitrophenyl)imino-pyridin-4-yl-λ5-phosphane is sourced from PubChem (CID 4070185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).