1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

C9H13ClN4O2S — CID 59896612

IUPAC1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Cl)s1)C(=C[N+](=O)[O-])NC
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3
InChIKeyADCNCRGCZHWZAS-UHFFFAOYSA-N
MW276.75 g/mol
LogP1.91
Rot. Bonds6

About 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 59896612) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID59896612
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Cl)s1)C(=C[N+](=O)[O-])NC
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3
InChIKeyADCNCRGCZHWZAS-UHFFFAOYSA-N
XLogP1.91
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (CID 59896612) is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1cnc(Cl)s1)C(=C[N+](=O)[O-])NC.
What is the InChIKey of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is ADCNCRGCZHWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3.
What are the key properties of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 276.75 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 59896612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).