2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene

C12H17N4O6S- — CID 54538994

IUPAC2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(NS(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(13-23(21)22)8-11(12)16(19)20/h7-8,13H,3-6H2,1-2H3,(H,21,22)/p-1
InChIKeyAOGHEJUBHDOGMA-UHFFFAOYSA-M
MW345.36 g/mol
LogP2.34
Rot. Bonds9

About 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene

2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene (PubChem CID 54538994) has the molecular formula C12H17N4O6S- and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
PubChem CID54538994
Molecular FormulaC12H17N4O6S-
Molecular Weight345.36 g/mol
Exact Mass345.09
IUPAC Name2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(NS(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(13-23(21)22)8-11(12)16(19)20/h7-8,13H,3-6H2,1-2H3,(H,21,22)/p-1
InChIKeyAOGHEJUBHDOGMA-UHFFFAOYSA-M
XLogP2.34
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
1-(2,6-dinitro-4-propan-2-yl-N-propylanilino)propan-2-ol
CID 54243892
4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
CID 154121190
1-nitro-4-propyl-2-(sulfinatoamino)benzene
CID 57104002
methyl N-[4-[ethyl(propyl)amino]-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54212165
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978

Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene?
The IUPAC name of 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene (CID 54538994) is 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene.
What is the SMILES notation for 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene?
The canonical SMILES for 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene is CCCN(CCC)c1c([N+](=O)[O-])cc(NS(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene?
The InChIKey is AOGHEJUBHDOGMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(13-23(21)22)8-11(12)16(19)20/h7-8,13H,3-6H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene?
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene has a molecular weight of 345.36 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene is sourced from PubChem (CID 54538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).