2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride

C20H17ClN3O6- — CID 171375934

IUPAC2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CN(Cc2cccc([N+](=O)[O-])c2O)c2ccccc2)c1[O-]
InChIInChI=1S/C20H17N3O6.ClH/c24-19-14(6-4-10-17(19)22(26)27)12-21(16-8-2-1-3-9-16)13-15-7-5-11-18(20(15)25)23(28)29;/h1-11,24-25H,12-13H2;1H/p-1
InChIKeyGEEZDYPLVLOKHM-UHFFFAOYSA-M
MW430.82 g/mol
LogP3.91
Rot. Bonds7

About 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride

2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride (PubChem CID 171375934) has the molecular formula C20H17ClN3O6- and a molecular weight of 430.82 g/mol. Its IUPAC name is 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride.

Molecular Properties

Compound Name2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride
PubChem CID171375934
Molecular FormulaC20H17ClN3O6-
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CN(Cc2cccc([N+](=O)[O-])c2O)c2ccccc2)c1[O-]
InChIInChI=1S/C20H17N3O6.ClH/c24-19-14(6-4-10-17(19)22(26)27)12-21(16-8-2-1-3-9-16)13-15-7-5-11-18(20(15)25)23(28)29;/h1-11,24-25H,12-13H2;1H/p-1
InChIKeyGEEZDYPLVLOKHM-UHFFFAOYSA-M
XLogP3.91
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
2-nitro-6-(propylaminomethyl)phenol
CID 138521206
2-hydroxy-N-[(2-hydroxy-3-nitrophenyl)methyl]acetamide
CID 145093020
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-diphenylphosphoryl-6-nitrophenol
CID 3678150
(2-nitrophenyl)methanol
CID 11923
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
sodium 2-(2-aminopropyl)-6-nitrophenolate
CID 170864462
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride?
The IUPAC name of 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride (CID 171375934) is 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride.
What is the SMILES notation for 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride?
The canonical SMILES for 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride is Cl.O=[N+]([O-])c1cccc(CN(Cc2cccc([N+](=O)[O-])c2O)c2ccccc2)c1[O-].
What is the InChIKey of 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride?
The InChIKey is GEEZDYPLVLOKHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N3O6.ClH/c24-19-14(6-4-10-17(19)22(26)27)12-21(16-8-2-1-3-9-16)13-15-7-5-11-18(20(15)25)23(28)29;/h1-11,24-25H,12-13H2;1H/p-1.
What are the key properties of 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride?
2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride has a molecular weight of 430.82 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-hydroxy-3-nitrophenyl)methyl]anilino]methyl]-6-nitrophenolate;hydrochloride is sourced from PubChem (CID 171375934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).