6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H11ClN2O5 — CID 4901397

IUPAC6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O5/c17-10-5-6-11-9(7-10)8-14(24-16(11)21)15(20)18-12-3-1-2-4-13(12)19(22)23/h1-7,14H,8H2,(H,18,20)
InChIKeyPRFXSGCQVZOZOS-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.97
Rot. Bonds3

About 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4901397) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4901397
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2cc(Cl)ccc21
InChIInChI=1S/C16H11ClN2O5/c17-10-5-6-11-9(7-10)8-14(24-16(11)21)15(20)18-12-3-1-2-4-13(12)19(22)23/h1-7,14H,8H2,(H,18,20)
InChIKeyPRFXSGCQVZOZOS-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-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908522
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3R)-6-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7554552
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4910611
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4975446
N-(2-nitrophenyl)oxolane-2-carboxamide
CID 5093204
5-chloro-N-[2-(dimethylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46600537
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 4904004

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4901397) is 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ccccc2[N+](=O)[O-])Cc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PRFXSGCQVZOZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-10-5-6-11-9(7-10)8-14(24-16(11)21)15(20)18-12-3-1-2-4-13(12)19(22)23/h1-7,14H,8H2,(H,18,20).
What are the key properties of 6-chloro-N-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-chloro-N-(2-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-(2-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4901397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).