(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine

C11H14ClN3O2 — CID 87286551

IUPAC(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
SMILESCCCN/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1
InChIInChI=1S/C11H14ClN3O2/c1-2-5-13-10(8-15(16)17)6-9-3-4-11(12)14-7-9/h3-4,7-8,13H,2,5-6H2,1H3/b10-8+
InChIKeySRHQMHLFLROTEL-CSKARUKUSA-N
MW255.71 g/mol
LogP2.40
Rot. Bonds6

About (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine

(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine (PubChem CID 87286551) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine.

Molecular Properties

Compound Name(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
PubChem CID87286551
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
SMILESCCCN/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1
InChIInChI=1S/C11H14ClN3O2/c1-2-5-13-10(8-15(16)17)6-9-3-4-11(12)14-7-9/h3-4,7-8,13H,2,5-6H2,1H3/b10-8+
InChIKeySRHQMHLFLROTEL-CSKARUKUSA-N
XLogP2.40
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 52.40
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)-1-nitro-N-propylprop-1-en-2-amine?
The IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine (CID 87286551) is (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine.
What is the SMILES notation for (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine?
The canonical SMILES for (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine is CCCN/C(=C/[N+](=O)[O-])Cc1ccc(Cl)nc1.
What is the InChIKey of (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine?
The InChIKey is SRHQMHLFLROTEL-CSKARUKUSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-5-13-10(8-15(16)17)6-9-3-4-11(12)14-7-9/h3-4,7-8,13H,2,5-6H2,1H3/b10-8+.
What are the key properties of (E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine?
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine has a molecular weight of 255.71 g/mol, XLogP of 2.40, 6 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)-1-nitro-N-propylprop-1-en-2-amine is sourced from PubChem (CID 87286551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).