sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate

C15H13ClN3NaO4 — CID 169433008

IUPACsodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate
SMILESNc1ccc([N+](=O)[O-])cc1/C(=N/CC([O-])O)c1ccccc1Cl.[Na+]
InChIInChI=1S/C15H13ClN3O4.Na/c16-12-4-2-1-3-10(12)15(18-8-14(20)21)11-7-9(19(22)23)5-6-13(11)17;/h1-7,14,20H,8,17H2;/q-1;+1/b18-15+;
InChIKeyHGRPEHNFFQOTBU-FLNCGGNMSA-N
MW357.73 g/mol
LogP-1.65
Rot. Bonds5

About sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate

sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate (PubChem CID 169433008) has the molecular formula C15H13ClN3NaO4 and a molecular weight of 357.73 g/mol. Its IUPAC name is sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate.

Molecular Properties

Compound Namesodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate
PubChem CID169433008
Molecular FormulaC15H13ClN3NaO4
Molecular Weight357.73 g/mol
Exact Mass357.05
IUPAC Namesodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate
SMILESNc1ccc([N+](=O)[O-])cc1/C(=N/CC([O-])O)c1ccccc1Cl.[Na+]
InChIInChI=1S/C15H13ClN3O4.Na/c16-12-4-2-1-3-10(12)15(18-8-14(20)21)11-7-9(19(22)23)5-6-13(11)17;/h1-7,14,20H,8,17H2;/q-1;+1/b18-15+;
InChIKeyHGRPEHNFFQOTBU-FLNCGGNMSA-N
XLogP-1.65
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[C-(3-chlorophenyl)carbonohydrazonoyl]-4-nitroaniline
CID 86733096
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
[(Z)-[(2-amino-5-nitrophenyl)-phenylmethylidene]amino]urea
CID 6534403
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
potassium 2-amino-5-nitrobenzoate
CID 171152190
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate?
The IUPAC name of sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate (CID 169433008) is sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate.
What is the SMILES notation for sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate?
The canonical SMILES for sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate is Nc1ccc([N+](=O)[O-])cc1/C(=N/CC([O-])O)c1ccccc1Cl.[Na+].
What is the InChIKey of sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate?
The InChIKey is HGRPEHNFFQOTBU-FLNCGGNMSA-N. The full InChI is InChI=1S/C15H13ClN3O4.Na/c16-12-4-2-1-3-10(12)15(18-8-14(20)21)11-7-9(19(22)23)5-6-13(11)17;/h1-7,14,20H,8,17H2;/q-1;+1/b18-15+;.
What are the key properties of sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate?
sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate has a molecular weight of 357.73 g/mol, XLogP of -1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2-amino-5-nitrophenyl)-(2-chlorophenyl)methylidene]amino]-1-hydroxyethanolate is sourced from PubChem (CID 169433008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).