5-nitro-N-pent-4-ynylpyridine-2-carboxamide

C11H11N3O3 — CID 162753441

IUPAC5-nitro-N-pent-4-ynylpyridine-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11N3O3/c1-2-3-4-7-12-11(15)10-6-5-9(8-13-10)14(16)17/h1,5-6,8H,3-4,7H2,(H,12,15)
InChIKeyLMMIHEXGLYLAFT-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.13
Rot. Bonds5

About 5-nitro-N-pent-4-ynylpyridine-2-carboxamide

5-nitro-N-pent-4-ynylpyridine-2-carboxamide (PubChem CID 162753441) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-nitro-N-pent-4-ynylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-pent-4-ynylpyridine-2-carboxamide
PubChem CID162753441
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-nitro-N-pent-4-ynylpyridine-2-carboxamide
SMILESC#CCCCNC(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11N3O3/c1-2-3-4-7-12-11(15)10-6-5-9(8-13-10)14(16)17/h1,5-6,8H,3-4,7H2,(H,12,15)
InChIKeyLMMIHEXGLYLAFT-UHFFFAOYSA-N
XLogP1.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
N-pent-4-ynylpyrazine-2-carboxamide
CID 103709111
5-bromo-N-[2-(4-nitrophenyl)ethyl]pyridine-2-carboxamide
CID 62954085
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-butanoyl-5-nitropyridine-2-carboxamide
CID 21405268
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-benzoyl-5-nitropyridine-2-carboxamide
CID 21405378
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-pent-4-ynylpyridine-2-carboxamide?
The IUPAC name of 5-nitro-N-pent-4-ynylpyridine-2-carboxamide (CID 162753441) is 5-nitro-N-pent-4-ynylpyridine-2-carboxamide.
What is the SMILES notation for 5-nitro-N-pent-4-ynylpyridine-2-carboxamide?
The canonical SMILES for 5-nitro-N-pent-4-ynylpyridine-2-carboxamide is C#CCCCNC(=O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-N-pent-4-ynylpyridine-2-carboxamide?
The InChIKey is LMMIHEXGLYLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-3-4-7-12-11(15)10-6-5-9(8-13-10)14(16)17/h1,5-6,8H,3-4,7H2,(H,12,15).
What are the key properties of 5-nitro-N-pent-4-ynylpyridine-2-carboxamide?
5-nitro-N-pent-4-ynylpyridine-2-carboxamide has a molecular weight of 233.23 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-pent-4-ynylpyridine-2-carboxamide is sourced from PubChem (CID 162753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).