N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium

C16H19ClN2O6P+ — CID 70464981

IUPACN-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
SMILESCC(C)(C)Nc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].O=[P+](O)O
InChIInChI=1S/C16H17ClN2O3.HO3P/c1-16(2,3)18-14-10-13(8-9-15(14)19(20)21)22-12-6-4-11(17)5-7-12;1-4(2)3/h4-10,18H,1-3H3;(H-,1,2,3)/p+1
InChIKeyYDOZOIPOYALYDF-UHFFFAOYSA-O
MW401.76 g/mol
LogP4.88
Rot. Bonds4

About N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium

N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium (PubChem CID 70464981) has the molecular formula C16H19ClN2O6P+ and a molecular weight of 401.76 g/mol. Its IUPAC name is N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound NameN-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
PubChem CID70464981
Molecular FormulaC16H19ClN2O6P+
Molecular Weight401.76 g/mol
Exact Mass401.07
IUPAC NameN-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium
SMILESCC(C)(C)Nc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].O=[P+](O)O
InChIInChI=1S/C16H17ClN2O3.HO3P/c1-16(2,3)18-14-10-13(8-9-15(14)19(20)21)22-12-6-4-11(17)5-7-12;1-4(2)3/h4-10,18H,1-3H3;(H-,1,2,3)/p+1
InChIKeyYDOZOIPOYALYDF-UHFFFAOYSA-O
XLogP4.88
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 54.88
H-Bond Donors ≤ 53
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

N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline;dimethoxy(oxo)phosphanium
CID 70521489
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
3-(5-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185345
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
dimethoxy(oxo)phosphanium;N-ethyl-2-nitro-5-(2,4,6-trichlorophenoxy)aniline
CID 70465488
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
CID 142761150
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
3-(5-chloro-2-nitroanilino)-3-methylbutanoic acid
CID 115469389
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium?
The IUPAC name of N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium (CID 70464981) is N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium.
What is the SMILES notation for N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium?
The canonical SMILES for N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium is CC(C)(C)Nc1cc(Oc2ccc(Cl)cc2)ccc1[N+](=O)[O-].O=[P+](O)O.
What is the InChIKey of N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium?
The InChIKey is YDOZOIPOYALYDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN2O3.HO3P/c1-16(2,3)18-14-10-13(8-9-15(14)19(20)21)22-12-6-4-11(17)5-7-12;1-4(2)3/h4-10,18H,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium?
N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium has a molecular weight of 401.76 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(4-chlorophenoxy)-2-nitroaniline;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 70464981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).