N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide

C13H17N3O3 — CID 71326568

IUPACN-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide
SMILESCCCCNC(=O)C=Cc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H17N3O3/c1-3-4-9-14-13(17)8-6-11-5-7-12(16(18)19)10(2)15-11/h5-8H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyRHTCJHUUKQXIHK-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.23
Rot. Bonds6

About N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide

N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide (PubChem CID 71326568) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide
PubChem CID71326568
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide
SMILESCCCCNC(=O)C=Cc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H17N3O3/c1-3-4-9-14-13(17)8-6-11-5-7-12(16(18)19)10(2)15-11/h5-8H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyRHTCJHUUKQXIHK-UHFFFAOYSA-N
XLogP2.23
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284
3-(6-methyl-5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169463871
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
3-(6-methyl-5-nitro-2-pyridinyl)-1-piperidin-1-ylprop-2-en-1-one
CID 71326571
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide?
The IUPAC name of N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide (CID 71326568) is N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide is CCCCNC(=O)C=Cc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide?
The InChIKey is RHTCJHUUKQXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-4-9-14-13(17)8-6-11-5-7-12(16(18)19)10(2)15-11/h5-8H,3-4,9H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide?
N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide has a molecular weight of 263.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(6-methyl-5-nitro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 71326568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).