trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate

C19H14N3Na3O10 — CID 163444497

IUPACtrisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate
SMILESCOc1ccc([N+](=O)[O-])cc1[O-].O=[N+]([O-])c1ccc([O-])cc1.O=[N+]([O-])c1ccccc1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H7NO4.2C6H5NO3.3Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-4,9H,1H3;2*1-4,8H;;;/q;;;3*+1/p-3
InChIKeyDLZGOEDNHZCMAX-UHFFFAOYSA-K
MW513.30 g/mol
LogP-6.97
Rot. Bonds4

About trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate

trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate (PubChem CID 163444497) has the molecular formula C19H14N3Na3O10 and a molecular weight of 513.30 g/mol. Its IUPAC name is trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate.

Molecular Properties

Compound Nametrisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate
PubChem CID163444497
Molecular FormulaC19H14N3Na3O10
Molecular Weight513.30 g/mol
Exact Mass513.04
IUPAC Nametrisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate
SMILESCOc1ccc([N+](=O)[O-])cc1[O-].O=[N+]([O-])c1ccc([O-])cc1.O=[N+]([O-])c1ccccc1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H7NO4.2C6H5NO3.3Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-4,9H,1H3;2*1-4,8H;;;/q;;;3*+1/p-3
InChIKeyDLZGOEDNHZCMAX-UHFFFAOYSA-K
XLogP-6.97
TPSA207.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.30
LogP ≤ 5-6.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

sodium;4-nitrophenolate;dihydrate
CID 2735104
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
2-methoxy-4-nitrobenzaldehyde
CID 2759599
aniline;2-methoxy-4-nitroaniline
CID 154966148
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate?
The IUPAC name of trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate (CID 163444497) is trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate.
What is the SMILES notation for trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate?
The canonical SMILES for trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate is COc1ccc([N+](=O)[O-])cc1[O-].O=[N+]([O-])c1ccc([O-])cc1.O=[N+]([O-])c1ccccc1[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate?
The InChIKey is DLZGOEDNHZCMAX-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H7NO4.2C6H5NO3.3Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;;;/h2-4,9H,1H3;2*1-4,8H;;;/q;;;3*+1/p-3.
What are the key properties of trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate?
trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate has a molecular weight of 513.30 g/mol, XLogP of -6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate is sourced from PubChem (CID 163444497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).