2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide

C18H20ClN3O3 — CID 151751242

IUPAC2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)nc1Cl)C(C)(C)C
InChIInChI=1S/C18H20ClN3O3/c1-11(18(2,3)4)20-17(23)14-8-9-15(21-16(14)19)12-6-5-7-13(10-12)22(24)25/h5-11H,1-4H3,(H,20,23)
InChIKeyROPAVUIHJDJYBH-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.47
Rot. Bonds4

About 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide

2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide (PubChem CID 151751242) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide
PubChem CID151751242
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)nc1Cl)C(C)(C)C
InChIInChI=1S/C18H20ClN3O3/c1-11(18(2,3)4)20-17(23)14-8-9-15(21-16(14)19)12-6-5-7-13(10-12)22(24)25/h5-11H,1-4H3,(H,20,23)
InChIKeyROPAVUIHJDJYBH-UHFFFAOYSA-N
XLogP4.47
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.47
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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Related Compounds

N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide (CID 151751242) is 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide is CC(NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)nc1Cl)C(C)(C)C.
What is the InChIKey of 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide?
The InChIKey is ROPAVUIHJDJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11(18(2,3)4)20-17(23)14-8-9-15(21-16(14)19)12-6-5-7-13(10-12)22(24)25/h5-11H,1-4H3,(H,20,23).
What are the key properties of 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide?
2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylbutan-2-yl)-6-(3-nitrophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 151751242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).