6-chloro-8-nitro-2,3-dihydrochromen-4-one

C9H6ClNO4 — CID 130038992

IUPAC6-chloro-8-nitro-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2c1cc(Cl)cc2[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-5-3-6-8(12)1-2-15-9(6)7(4-5)11(13)14/h3-4H,1-2H2
InChIKeyJENQZRPLYFSTLO-UHFFFAOYSA-N
MW227.60 g/mol
LogP2.21
Rot. Bonds1

About 6-chloro-8-nitro-2,3-dihydrochromen-4-one

6-chloro-8-nitro-2,3-dihydrochromen-4-one (PubChem CID 130038992) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 6-chloro-8-nitro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-8-nitro-2,3-dihydrochromen-4-one
PubChem CID130038992
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name6-chloro-8-nitro-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2c1cc(Cl)cc2[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-5-3-6-8(12)1-2-15-9(6)7(4-5)11(13)14/h3-4H,1-2H2
InChIKeyJENQZRPLYFSTLO-UHFFFAOYSA-N
XLogP2.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 68742525
8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
CID 171252094
4-chloro-2,6-dinitrophenolate
CID 36690453
9-bromo-2-methyl-7-nitro-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
CID 171626366
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
8-(2,6-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 143663627
6,8-bis(methylsulfanyl)-2,3-dihydrochromen-4-one
CID 175565086
4,7-dimethyl-6-nitro-2,3-dihydro-1-benzofuran
CID 176615986
5-bromo-N-(5-chloro-2-hydroxy-3-nitrophenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 155598020
8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one
CID 161160908
6-fluoro-7-hydroxy-8-methyl-2,3-dihydrochromen-4-one
CID 156871065

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-nitro-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-8-nitro-2,3-dihydrochromen-4-one (CID 130038992) is 6-chloro-8-nitro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-8-nitro-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-8-nitro-2,3-dihydrochromen-4-one is O=C1CCOc2c1cc(Cl)cc2[N+](=O)[O-].
What is the InChIKey of 6-chloro-8-nitro-2,3-dihydrochromen-4-one?
The InChIKey is JENQZRPLYFSTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-5-3-6-8(12)1-2-15-9(6)7(4-5)11(13)14/h3-4H,1-2H2.
What are the key properties of 6-chloro-8-nitro-2,3-dihydrochromen-4-one?
6-chloro-8-nitro-2,3-dihydrochromen-4-one has a molecular weight of 227.60 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-nitro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 130038992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).