6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine

C12H11ClN4O2 — CID 43524568

IUPAC6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C12H11ClN4O2/c1-8(9-4-2-3-7-14-9)15-12-10(17(18)19)5-6-11(13)16-12/h2-8H,1H3,(H,15,16)
InChIKeyQMUPQIUYBKGDQI-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.21
Rot. Bonds4

About 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine

6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine (PubChem CID 43524568) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine
PubChem CID43524568
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C12H11ClN4O2/c1-8(9-4-2-3-7-14-9)15-12-10(17(18)19)5-6-11(13)16-12/h2-8H,1H3,(H,15,16)
InChIKeyQMUPQIUYBKGDQI-UHFFFAOYSA-N
XLogP3.21
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 53.21
H-Bond Donors ≤ 51
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 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine (CID 43524568) is 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine is CC(Nc1nc(Cl)ccc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine?
The InChIKey is QMUPQIUYBKGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8(9-4-2-3-7-14-9)15-12-10(17(18)19)5-6-11(13)16-12/h2-8H,1H3,(H,15,16).
What are the key properties of 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine?
6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine has a molecular weight of 278.70 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-N-(1-pyridin-2-ylethyl)pyridin-2-amine is sourced from PubChem (CID 43524568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).