N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide

C12H9ClN4O4 — CID 102989249

IUPACN-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nccnc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-9-6-7(2-3-8(9)17(19)20)12(18)16-11-10(13)14-4-5-15-11/h2-6H,1H3,(H,15,16,18)
InChIKeyXQGSXAICGQVAPB-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.30
Rot. Bonds4

About N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide

N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 102989249) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
PubChem CID102989249
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC NameN-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nccnc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-9-6-7(2-3-8(9)17(19)20)12(18)16-11-10(13)14-4-5-15-11/h2-6H,1H3,(H,15,16,18)
InChIKeyXQGSXAICGQVAPB-UHFFFAOYSA-N
XLogP2.30
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 115602226
N-(3-chloropyrazin-2-yl)-5-methyl-2-nitrobenzamide
CID 102989237
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602061
N-(6-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602234
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
N-(3-methoxy-6-methyl-2-pyridinyl)-3-methyl-4-nitrobenzamide
CID 71982985
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide (CID 102989249) is N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)Nc2nccnc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is XQGSXAICGQVAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c1-21-9-6-7(2-3-8(9)17(19)20)12(18)16-11-10(13)14-4-5-15-11/h2-6H,1H3,(H,15,16,18).
What are the key properties of N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide?
N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 308.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 102989249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).