(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine

C9H9ClFN3O2 — CID 87286514

IUPAC(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
SMILESCN/C(=C/[N+](=O)[O-])C(F)c1ccc(Cl)nc1
InChIInChI=1S/C9H9ClFN3O2/c1-12-7(5-14(15)16)9(11)6-2-3-8(10)13-4-6/h2-5,9,12H,1H3/b7-5+
InChIKeyUDTPWNQIGHTHGX-FNORWQNLSA-N
MW245.64 g/mol
LogP2.08
Rot. Bonds4

About (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine

(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine (PubChem CID 87286514) has the molecular formula C9H9ClFN3O2 and a molecular weight of 245.64 g/mol. Its IUPAC name is (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine.

Molecular Properties

Compound Name(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
PubChem CID87286514
Molecular FormulaC9H9ClFN3O2
Molecular Weight245.64 g/mol
Exact Mass245.04
IUPAC Name(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
SMILESCN/C(=C/[N+](=O)[O-])C(F)c1ccc(Cl)nc1
InChIInChI=1S/C9H9ClFN3O2/c1-12-7(5-14(15)16)9(11)6-2-3-8(10)13-4-6/h2-5,9,12H,1H3/b7-5+
InChIKeyUDTPWNQIGHTHGX-FNORWQNLSA-N
XLogP2.08
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.08
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 (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine?
The IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine (CID 87286514) is (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine.
What is the SMILES notation for (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine?
The canonical SMILES for (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine is CN/C(=C/[N+](=O)[O-])C(F)c1ccc(Cl)nc1.
What is the InChIKey of (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine?
The InChIKey is UDTPWNQIGHTHGX-FNORWQNLSA-N. The full InChI is InChI=1S/C9H9ClFN3O2/c1-12-7(5-14(15)16)9(11)6-2-3-8(10)13-4-6/h2-5,9,12H,1H3/b7-5+.
What are the key properties of (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine?
(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine has a molecular weight of 245.64 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine is sourced from PubChem (CID 87286514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).