2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide

C13H12ClN3O4 — CID 103803106

IUPAC2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2cc([N+](=O)[O-])cnc2Cl)o1
InChIInChI=1S/C13H12ClN3O4/c1-8-3-4-10(21-8)7-16(2)13(18)11-5-9(17(19)20)6-15-12(11)14/h3-6H,7H2,1-2H3
InChIKeyKINGUBRJVLZOIW-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide

2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 103803106) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID103803106
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2cc([N+](=O)[O-])cnc2Cl)o1
InChIInChI=1S/C13H12ClN3O4/c1-8-3-4-10(21-8)7-16(2)13(18)11-5-9(17(19)20)6-15-12(11)14/h3-6H,7H2,1-2H3
InChIKeyKINGUBRJVLZOIW-UHFFFAOYSA-N
XLogP2.82
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.82
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-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide (CID 103803106) is 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide is Cc1ccc(CN(C)C(=O)c2cc([N+](=O)[O-])cnc2Cl)o1.
What is the InChIKey of 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is KINGUBRJVLZOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-8-3-4-10(21-8)7-16(2)13(18)11-5-9(17(19)20)6-15-12(11)14/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).