N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide

C15H12ClN3O4 — CID 54336800

IUPACN-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide
SMILESCCc1cc(C(=O)NC(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])n1
InChIInChI=1S/C15H12ClN3O4/c1-2-12-7-10(8-13(17-12)19(22)23)15(21)18-14(20)9-3-5-11(16)6-4-9/h3-8H,2H2,1H3,(H,18,20,21)
InChIKeyTWAPCSREUASMKB-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.78
Rot. Bonds4

About N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide

N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide (PubChem CID 54336800) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide
PubChem CID54336800
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC NameN-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide
SMILESCCc1cc(C(=O)NC(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])n1
InChIInChI=1S/C15H12ClN3O4/c1-2-12-7-10(8-13(17-12)19(22)23)15(21)18-14(20)9-3-5-11(16)6-4-9/h3-8H,2H2,1H3,(H,18,20,21)
InChIKeyTWAPCSREUASMKB-UHFFFAOYSA-N
XLogP2.78
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorobenzoyl)-2-methyl-6-nitropyridine-4-carboxamide
CID 54520850
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide
CID 46189283
N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
CID 139214285
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
CID 133097720
N-acetyl-4-chlorobenzamide
CID 11735747
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
aluminum tris(2-[(4-chlorobenzoyl)amino]acetate)
CID 70603247
N-(5-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601735
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide
CID 139248399

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide?
The IUPAC name of N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide (CID 54336800) is N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide.
What is the SMILES notation for N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide?
The canonical SMILES for N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide is CCc1cc(C(=O)NC(=O)c2ccc(Cl)cc2)cc([N+](=O)[O-])n1.
What is the InChIKey of N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide?
The InChIKey is TWAPCSREUASMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-2-12-7-10(8-13(17-12)19(22)23)15(21)18-14(20)9-3-5-11(16)6-4-9/h3-8H,2H2,1H3,(H,18,20,21).
What are the key properties of N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide?
N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide has a molecular weight of 333.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobenzoyl)-2-ethyl-6-nitropyridine-4-carboxamide is sourced from PubChem (CID 54336800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).