(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene

C23H31ClN6O10 — CID 161393546

IUPAC(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene
SMILESCN(C)/C=C/c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].COC(OC)N(C)C.Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4.C8H8N2O4.C5H13NO2/c1-12(2)4-3-7-5-8(11)10(14(17)18)6-9(7)13(15)16;1-5-3-6(2)8(10(13)14)4-7(5)9(11)12;1-6(2)5(7-3)8-4/h3-6H,1-2H3;3-4H,1-2H3;5H,1-4H3/b4-3+;;
InChIKeyVTHMNMWUSAOKHJ-CZEFNJPISA-N
MW586.99 g/mol
LogP4.93
Rot. Bonds9

About (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene

(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene (PubChem CID 161393546) has the molecular formula C23H31ClN6O10 and a molecular weight of 586.99 g/mol. Its IUPAC name is (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene
PubChem CID161393546
Molecular FormulaC23H31ClN6O10
Molecular Weight586.99 g/mol
Exact Mass586.18
IUPAC Name(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene
SMILESCN(C)/C=C/c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].COC(OC)N(C)C.Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4.C8H8N2O4.C5H13NO2/c1-12(2)4-3-7-5-8(11)10(14(17)18)6-9(7)13(15)16;1-5-3-6(2)8(10(13)14)4-7(5)9(11)12;1-6(2)5(7-3)8-4/h3-6H,1-2H3;3-4H,1-2H3;5H,1-4H3/b4-3+;;
InChIKeyVTHMNMWUSAOKHJ-CZEFNJPISA-N
XLogP4.93
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene?
The IUPAC name of (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene (CID 161393546) is (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene.
What is the SMILES notation for (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene?
The canonical SMILES for (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene is CN(C)/C=C/c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].COC(OC)N(C)C.Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene?
The InChIKey is VTHMNMWUSAOKHJ-CZEFNJPISA-N. The full InChI is InChI=1S/C10H10ClN3O4.C8H8N2O4.C5H13NO2/c1-12(2)4-3-7-5-8(11)10(14(17)18)6-9(7)13(15)16;1-5-3-6(2)8(10(13)14)4-7(5)9(11)12;1-6(2)5(7-3)8-4/h3-6H,1-2H3;3-4H,1-2H3;5H,1-4H3/b4-3+;;.
What are the key properties of (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene?
(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene has a molecular weight of 586.99 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene is sourced from PubChem (CID 161393546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).