sodium 2-(2-aminopropyl)-6-nitrophenolate

C9H11N2NaO3 — CID 170864462

IUPACsodium 2-(2-aminopropyl)-6-nitrophenolate
SMILESCC(N)Cc1cccc([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C9H12N2O3.Na/c1-6(10)5-7-3-2-4-8(9(7)12)11(13)14;/h2-4,6,12H,5,10H2,1H3;/q;+1/p-1
InChIKeyVTPXTQOMTRKEAH-UHFFFAOYSA-M
MW218.19 g/mol
LogP-2.44
Rot. Bonds3

About sodium 2-(2-aminopropyl)-6-nitrophenolate

sodium 2-(2-aminopropyl)-6-nitrophenolate (PubChem CID 170864462) has the molecular formula C9H11N2NaO3 and a molecular weight of 218.19 g/mol. Its IUPAC name is sodium 2-(2-aminopropyl)-6-nitrophenolate.

Molecular Properties

Compound Namesodium 2-(2-aminopropyl)-6-nitrophenolate
PubChem CID170864462
Molecular FormulaC9H11N2NaO3
Molecular Weight218.19 g/mol
Exact Mass218.07
IUPAC Namesodium 2-(2-aminopropyl)-6-nitrophenolate
SMILESCC(N)Cc1cccc([N+](=O)[O-])c1[O-].[Na+]
InChIInChI=1S/C9H12N2O3.Na/c1-6(10)5-7-3-2-4-8(9(7)12)11(13)14;/h2-4,6,12H,5,10H2,1H3;/q;+1/p-1
InChIKeyVTPXTQOMTRKEAH-UHFFFAOYSA-M
XLogP-2.44
TPSA92.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-aminopropyl)-6-nitrophenolate?
The IUPAC name of sodium 2-(2-aminopropyl)-6-nitrophenolate (CID 170864462) is sodium 2-(2-aminopropyl)-6-nitrophenolate.
What is the SMILES notation for sodium 2-(2-aminopropyl)-6-nitrophenolate?
The canonical SMILES for sodium 2-(2-aminopropyl)-6-nitrophenolate is CC(N)Cc1cccc([N+](=O)[O-])c1[O-].[Na+].
What is the InChIKey of sodium 2-(2-aminopropyl)-6-nitrophenolate?
The InChIKey is VTPXTQOMTRKEAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O3.Na/c1-6(10)5-7-3-2-4-8(9(7)12)11(13)14;/h2-4,6,12H,5,10H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(2-aminopropyl)-6-nitrophenolate?
sodium 2-(2-aminopropyl)-6-nitrophenolate has a molecular weight of 218.19 g/mol, XLogP of -2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-aminopropyl)-6-nitrophenolate is sourced from PubChem (CID 170864462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).