2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide

C10H12ClN3O4 — CID 114277069

IUPAC2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
SMILESCCCN(OC)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O4/c1-3-6-13(18-2)10(15)7-4-5-12-9(11)8(7)14(16)17/h4-5H,3,6H2,1-2H3
InChIKeyKLWMUZKISHOZEF-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.06
Rot. Bonds5

About 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide

2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide (PubChem CID 114277069) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
PubChem CID114277069
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
SMILESCCCN(OC)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O4/c1-3-6-13(18-2)10(15)7-4-5-12-9(11)8(7)14(16)17/h4-5H,3,6H2,1-2H3
InChIKeyKLWMUZKISHOZEF-UHFFFAOYSA-N
XLogP2.06
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide (CID 114277069) is 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide is CCCN(OC)C(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide?
The InChIKey is KLWMUZKISHOZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-3-6-13(18-2)10(15)7-4-5-12-9(11)8(7)14(16)17/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide?
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide has a molecular weight of 273.68 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide is sourced from PubChem (CID 114277069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).