[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane

C20H20ClN5O3 — CID 159210476

IUPAC[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane
SMILESC.C=[N+](C[CH-]Cl)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H16ClN5O3.CH4/c1-24(9-8-20)14-5-2-12-3-7-18(26)19(15(12)11-14)23-22-16-6-4-13(21)10-17(16)25(27)28;/h2-8,10-11,26H,1,9,21H2;1H4/b23-22+;
InChIKeyKQKUOQRRVLCYKM-PGCQSHBKSA-N
MW413.87 g/mol
LogP5.83
Rot. Bonds6

About [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane

[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane (PubChem CID 159210476) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane.

Molecular Properties

Compound Name[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane
PubChem CID159210476
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane
SMILESC.C=[N+](C[CH-]Cl)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H16ClN5O3.CH4/c1-24(9-8-20)14-5-2-12-3-7-18(26)19(15(12)11-14)23-22-16-6-4-13(21)10-17(16)25(27)28;/h2-8,10-11,26H,1,9,21H2;1H4/b23-22+;
InChIKeyKQKUOQRRVLCYKM-PGCQSHBKSA-N
XLogP5.83
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[7-[(4-amino-2-nitrophenyl)diazenyl]-8-hydroxynaphthalen-2-yl]-trimethylazanium
CID 135858844
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
CID 3020408
1-[(5-chloro-2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 135571121
4-(dibutylamino)-1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
CID 136900153
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
4-[(2,4-dinitrophenyl)diazenyl]naphthalene-1,8-diol
CID 3094136
10-[(2,4-dinitrophenyl)diazenyl]anthracen-9-ol
CID 136691071
calcium bis(8-[(2-ethyl-5-nitrophenyl)diazenyl]-7-hydroxynaphthalene-2-sulfonate)
CID 136855838
sodium;bis(8-amino-1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol);chromium
CID 170844440
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
CID 143874148

Frequently Asked Questions

What is the IUPAC name of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane?
The IUPAC name of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane (CID 159210476) is [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane.
What is the SMILES notation for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane?
The canonical SMILES for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane is C.C=[N+](C[CH-]Cl)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1.
What is the InChIKey of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane?
The InChIKey is KQKUOQRRVLCYKM-PGCQSHBKSA-N. The full InChI is InChI=1S/C19H16ClN5O3.CH4/c1-24(9-8-20)14-5-2-12-3-7-18(26)19(15(12)11-14)23-22-16-6-4-13(21)10-17(16)25(27)28;/h2-8,10-11,26H,1,9,21H2;1H4/b23-22+;.
What are the key properties of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane?
[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane has a molecular weight of 413.87 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-(2-chloroethyl)-methylideneazanium;methane is sourced from PubChem (CID 159210476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).