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

C9H11ClN4O2 — CID 6525197

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C9H11ClN4O2/c1-11-9(6-14(15)16)13-5-7-2-3-8(10)12-4-7/h2-4,6,11,13H,5H2,1H3/b9-6+
InChIKeyHVEUAXZJMGUHAT-RMKNXTFCSA-N
MW242.67 g/mol
LogP1.12
Rot. Bonds5

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

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 6525197) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID6525197
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C9H11ClN4O2/c1-11-9(6-14(15)16)13-5-7-2-3-8(10)12-4-7/h2-4,6,11,13H,5H2,1H3/b9-6+
InChIKeyHVEUAXZJMGUHAT-RMKNXTFCSA-N
XLogP1.12
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 6525197) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is HVEUAXZJMGUHAT-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-11-9(6-14(15)16)13-5-7-2-3-8(10)12-4-7/h2-4,6,11,13H,5H2,1H3/b9-6+.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 242.67 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 6525197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).