1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol

C13H21ClN4O3 — CID 175020975

IUPAC1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
SMILESCCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC.CCO
InChIInChI=1S/C11H15ClN4O2.C2H6O/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-2-3/h4-6,8,13H,3,7H2,1-2H3;3H,2H2,1H3
InChIKeyHFRFBTHVKFGJRE-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.85
Rot. Bonds6

About 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol

1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol (PubChem CID 175020975) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol.

Molecular Properties

Compound Name1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
PubChem CID175020975
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
SMILESCCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC.CCO
InChIInChI=1S/C11H15ClN4O2.C2H6O/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-2-3/h4-6,8,13H,3,7H2,1-2H3;3H,2H2,1H3
InChIKeyHFRFBTHVKFGJRE-UHFFFAOYSA-N
XLogP1.85
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CID 88537316
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 174811875
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol?
The IUPAC name of 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol (CID 175020975) is 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol.
What is the SMILES notation for 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol?
The canonical SMILES for 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol is CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC.CCO.
What is the InChIKey of 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol?
The InChIKey is HFRFBTHVKFGJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2.C2H6O/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-2-3/h4-6,8,13H,3,7H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol?
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol has a molecular weight of 316.79 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol is sourced from PubChem (CID 175020975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).