2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide

C14H10ClN3O4 — CID 108740165

IUPAC2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
SMILESCc1oc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C
InChIInChI=1S/C14H10ClN3O4/c1-7-8(2)22-14(11(7)6-16)17-13(19)10-5-9(18(20)21)3-4-12(10)15/h3-5H,1-2H3,(H,17,19)
InChIKeyPYXDSKQLDDVSKY-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.58
Rot. Bonds3

About 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide

2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide (PubChem CID 108740165) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
PubChem CID108740165
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
SMILESCc1oc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C
InChIInChI=1S/C14H10ClN3O4/c1-7-8(2)22-14(11(7)6-16)17-13(19)10-5-9(18(20)21)3-4-12(10)15/h3-5H,1-2H3,(H,17,19)
InChIKeyPYXDSKQLDDVSKY-UHFFFAOYSA-N
XLogP3.58
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.58
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'}

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Related Compounds

methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-(3-cyano-4,5-dimethylfuran-2-yl)-4-methylbenzamide
CID 108762728
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-iodobenzamide
CID 108762743
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
2-chloro-N-(3-methyl-1,2,4-oxadiazol-5-yl)-5-nitrobenzamide
CID 113234585
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide (CID 108740165) is 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide is Cc1oc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C.
What is the InChIKey of 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide?
The InChIKey is PYXDSKQLDDVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-7-8(2)22-14(11(7)6-16)17-13(19)10-5-9(18(20)21)3-4-12(10)15/h3-5H,1-2H3,(H,17,19).
What are the key properties of 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide?
2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide has a molecular weight of 319.70 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 108740165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).