6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H11ClN2O5 — CID 4908522

IUPAC6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O5/c17-10-4-5-13-9(6-10)7-14(24-16(13)21)15(20)18-11-2-1-3-12(8-11)19(22)23/h1-6,8,14H,7H2,(H,18,20)
InChIKeyYQXKRVMTUMYCIG-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.97
Rot. Bonds3

About 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4908522) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4908522
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O5/c17-10-4-5-13-9(6-10)7-14(24-16(13)21)15(20)18-11-2-1-3-12(8-11)19(22)23/h1-6,8,14H,7H2,(H,18,20)
InChIKeyYQXKRVMTUMYCIG-UHFFFAOYSA-N
XLogP2.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.97
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

6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901397
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
(3R)-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7554552
N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4906873
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41092225
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4908522) is 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YQXKRVMTUMYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-10-4-5-13-9(6-10)7-14(24-16(13)21)15(20)18-11-2-1-3-12(8-11)19(22)23/h1-6,8,14H,7H2,(H,18,20).
What are the key properties of 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 346.73 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4908522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).