2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine

C20H31ClN10O8 — CID 159484828

IUPAC2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-].CNCCN(C)C.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N5O4.C5H2ClN3O4.C5H14N2/c1-12(2)4-5-13(3)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-6-4-5-7(2)3/h6-7H,4-5H2,1-3H3;1-2H;6H,4-5H2,1-3H3
InChIKeyLXLKJZLJSHVNCB-UHFFFAOYSA-N
MW574.98 g/mol
LogP2.21
Rot. Bonds11

About 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine

2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 159484828) has the molecular formula C20H31ClN10O8 and a molecular weight of 574.98 g/mol. Its IUPAC name is 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine
PubChem CID159484828
Molecular FormulaC20H31ClN10O8
Molecular Weight574.98 g/mol
Exact Mass574.20
IUPAC Name2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-].CNCCN(C)C.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N5O4.C5H2ClN3O4.C5H14N2/c1-12(2)4-5-13(3)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-6-4-5-7(2)3/h6-7H,4-5H2,1-3H3;1-2H;6H,4-5H2,1-3H3
InChIKeyLXLKJZLJSHVNCB-UHFFFAOYSA-N
XLogP2.21
TPSA220.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
N,N,N'-trimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 133356104
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
N'-methyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62688298
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77017344
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
(1R)-1-(6-chloro-5-nitro-3-pyridinyl)-N-methylethanamine
CID 130699268
N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 66221146
2-chloro-3-ethyl-5-nitropyridine
CID 86657225
2-chloro-5-methyl-3-nitropyridine
CID 139082293
N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
CID 18335019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine (CID 159484828) is 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-].CNCCN(C)C.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is LXLKJZLJSHVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4.C5H2ClN3O4.C5H14N2/c1-12(2)4-5-13(3)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-6-4-5-7(2)3/h6-7H,4-5H2,1-3H3;1-2H;6H,4-5H2,1-3H3.
What are the key properties of 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine?
2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 574.98 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitropyridine;N'-(3,5-dinitro-2-pyridinyl)-N,N,N'-trimethylethane-1,2-diamine;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 159484828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).