sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate

C12H17N2NaO4 — CID 170865392

IUPACsodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])c(CCCN(C)C)cc1[O-].[Na+]
InChIInChI=1S/C12H18N2O4.Na/c1-13(2)6-4-5-9-7-11(15)12(18-3)8-10(9)14(16)17;/h7-8,15H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyMUGCPHYDQZOKJR-UHFFFAOYSA-M
MW276.27 g/mol
LogP-1.82
Rot. Bonds6

About sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate

sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate (PubChem CID 170865392) has the molecular formula C12H17N2NaO4 and a molecular weight of 276.27 g/mol. Its IUPAC name is sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate.

Molecular Properties

Compound Namesodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
PubChem CID170865392
Molecular FormulaC12H17N2NaO4
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Namesodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])c(CCCN(C)C)cc1[O-].[Na+]
InChIInChI=1S/C12H18N2O4.Na/c1-13(2)6-4-5-9-7-11(15)12(18-3)8-10(9)14(16)17;/h7-8,15H,4-6H2,1-3H3;/q;+1/p-1
InChIKeyMUGCPHYDQZOKJR-UHFFFAOYSA-M
XLogP-1.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
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

3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880
N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
CID 145314408
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396

Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate?
The IUPAC name of sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate (CID 170865392) is sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate.
What is the SMILES notation for sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate?
The canonical SMILES for sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])c(CCCN(C)C)cc1[O-].[Na+].
What is the InChIKey of sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate?
The InChIKey is MUGCPHYDQZOKJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O4.Na/c1-13(2)6-4-5-9-7-11(15)12(18-3)8-10(9)14(16)17;/h7-8,15H,4-6H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate?
sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate has a molecular weight of 276.27 g/mol, XLogP of -1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate is sourced from PubChem (CID 170865392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).