N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide

C14H20ClN3O3 — CID 104820352

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-])CC(C)(C)C
InChIInChI=1S/C14H20ClN3O3/c1-9(8-14(2,3)4)7-12(19)17-13-10(18(20)21)5-6-11(15)16-13/h5-6,9H,7-8H2,1-4H3,(H,16,17,19)
InChIKeyAQYPKIIFFPRVOO-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.04
Rot. Bonds5

About N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide

N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide (PubChem CID 104820352) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide
PubChem CID104820352
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-])CC(C)(C)C
InChIInChI=1S/C14H20ClN3O3/c1-9(8-14(2,3)4)7-12(19)17-13-10(18(20)21)5-6-11(15)16-13/h5-6,9H,7-8H2,1-4H3,(H,16,17,19)
InChIKeyAQYPKIIFFPRVOO-UHFFFAOYSA-N
XLogP4.04
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.04
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-(6-chloro-3-nitro-2-pyridinyl)-3,3,3-trifluoropropanamide
CID 113456785
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
N-(6-chloro-3-nitro-2-pyridinyl)-2-(2-hydroxyphenyl)acetamide
CID 104820323
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
N-(6-chloro-3-nitro-2-pyridinyl)-3-propoxypropanamide
CID 104820473
N-(6-chloro-3-nitro-2-pyridinyl)-4-ethoxybutanamide
CID 104820471
N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 104820358
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
CID 107996143
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide (CID 104820352) is N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide is CC(CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-])CC(C)(C)C.
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide?
The InChIKey is AQYPKIIFFPRVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(8-14(2,3)4)7-12(19)17-13-10(18(20)21)5-6-11(15)16-13/h5-6,9H,7-8H2,1-4H3,(H,16,17,19).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide?
N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide has a molecular weight of 313.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 104820352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).