sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate

C15H13N2NaO5 — CID 142689334

IUPACsodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
SMILESO=C(O)c1cc(NCCc2ccccc2[N+](=O)[O-])ccc1[O-].[Na+]
InChIInChI=1S/C15H14N2O5.Na/c18-14-6-5-11(9-12(14)15(19)20)16-8-7-10-3-1-2-4-13(10)17(21)22;/h1-6,9,16,18H,7-8H2,(H,19,20);/q;+1/p-1
InChIKeyFMYMJTMSDWITRC-UHFFFAOYSA-M
MW324.27 g/mol
LogP-0.97
Rot. Bonds6

About sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate

sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate (PubChem CID 142689334) has the molecular formula C15H13N2NaO5 and a molecular weight of 324.27 g/mol. Its IUPAC name is sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate.

Molecular Properties

Compound Namesodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
PubChem CID142689334
Molecular FormulaC15H13N2NaO5
Molecular Weight324.27 g/mol
Exact Mass324.07
IUPAC Namesodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
SMILESO=C(O)c1cc(NCCc2ccccc2[N+](=O)[O-])ccc1[O-].[Na+]
InChIInChI=1S/C15H14N2O5.Na/c18-14-6-5-11(9-12(14)15(19)20)16-8-7-10-3-1-2-4-13(10)17(21)22;/h1-6,9,16,18H,7-8H2,(H,19,20);/q;+1/p-1
InChIKeyFMYMJTMSDWITRC-UHFFFAOYSA-M
XLogP-0.97
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 63062607
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate?
The IUPAC name of sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate (CID 142689334) is sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate.
What is the SMILES notation for sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate?
The canonical SMILES for sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate is O=C(O)c1cc(NCCc2ccccc2[N+](=O)[O-])ccc1[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate?
The InChIKey is FMYMJTMSDWITRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O5.Na/c18-14-6-5-11(9-12(14)15(19)20)16-8-7-10-3-1-2-4-13(10)17(21)22;/h1-6,9,16,18H,7-8H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate?
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate has a molecular weight of 324.27 g/mol, XLogP of -0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate is sourced from PubChem (CID 142689334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).