2-chloro-N-methyl-3-nitropyridin-4-amine

C6H6ClN3O2 — CID 58515593

IUPAC2-chloro-N-methyl-3-nitropyridin-4-amine
SMILESCNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O2/c1-8-4-2-3-9-6(7)5(4)10(11)12/h2-3H,1H3,(H,8,9)
InChIKeyJFHZKZCKGOZKTP-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.68
Rot. Bonds2

About 2-chloro-N-methyl-3-nitropyridin-4-amine

2-chloro-N-methyl-3-nitropyridin-4-amine (PubChem CID 58515593) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is 2-chloro-N-methyl-3-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-3-nitropyridin-4-amine
PubChem CID58515593
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name2-chloro-N-methyl-3-nitropyridin-4-amine
SMILESCNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O2/c1-8-4-2-3-9-6(7)5(4)10(11)12/h2-3H,1H3,(H,8,9)
InChIKeyJFHZKZCKGOZKTP-UHFFFAOYSA-N
XLogP1.68
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 51.68
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 2-chloro-N-methyl-3-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-methyl-3-nitropyridin-4-amine (CID 58515593) is 2-chloro-N-methyl-3-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-methyl-3-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-methyl-3-nitropyridin-4-amine is CNc1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-3-nitropyridin-4-amine?
The InChIKey is JFHZKZCKGOZKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c1-8-4-2-3-9-6(7)5(4)10(11)12/h2-3H,1H3,(H,8,9).
What are the key properties of 2-chloro-N-methyl-3-nitropyridin-4-amine?
2-chloro-N-methyl-3-nitropyridin-4-amine has a molecular weight of 187.59 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-3-nitropyridin-4-amine is sourced from PubChem (CID 58515593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).