3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine

C9H9Cl2N3O2 — CID 173049453

IUPAC3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine
SMILESCNC(=C[N+](=O)[O-])Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3O2/c1-12-7(5-14(15)16)2-6-3-8(10)9(11)13-4-6/h3-5,12H,2H2,1H3
InChIKeyAAGUFMQYXMNFQI-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.27
Rot. Bonds4

About 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine

3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine (PubChem CID 173049453) has the molecular formula C9H9Cl2N3O2 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine.

Molecular Properties

Compound Name3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine
PubChem CID173049453
Molecular FormulaC9H9Cl2N3O2
Molecular Weight262.10 g/mol
Exact Mass261.01
IUPAC Name3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine
SMILESCNC(=C[N+](=O)[O-])Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3O2/c1-12-7(5-14(15)16)2-6-3-8(10)9(11)13-4-6/h3-5,12H,2H2,1H3
InChIKeyAAGUFMQYXMNFQI-UHFFFAOYSA-N
XLogP2.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine?
The IUPAC name of 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine (CID 173049453) is 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine.
What is the SMILES notation for 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine?
The canonical SMILES for 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine is CNC(=C[N+](=O)[O-])Cc1cnc(Cl)c(Cl)c1.
What is the InChIKey of 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine?
The InChIKey is AAGUFMQYXMNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2/c1-12-7(5-14(15)16)2-6-3-8(10)9(11)13-4-6/h3-5,12H,2H2,1H3.
What are the key properties of 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine?
3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine has a molecular weight of 262.10 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine is sourced from PubChem (CID 173049453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).