3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one

C17H16ClN3O7 — CID 22122944

IUPAC3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O
InChIInChI=1S/C17H16ClN3O7/c1-16(2)17(3,23)14(11-6-9(20(24)25)4-5-13(11)28-16)19-8-10(21(26)27)7-12(18)15(19)22/h4-8,14,23H,1-3H3
InChIKeyWUTDZWZNVVUZKZ-UHFFFAOYSA-N
MW409.78 g/mol
LogP2.83
Rot. Bonds3

About 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one

3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one (PubChem CID 22122944) has the molecular formula C17H16ClN3O7 and a molecular weight of 409.78 g/mol. Its IUPAC name is 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
PubChem CID22122944
Molecular FormulaC17H16ClN3O7
Molecular Weight409.78 g/mol
Exact Mass409.07
IUPAC Name3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O
InChIInChI=1S/C17H16ClN3O7/c1-16(2)17(3,23)14(11-6-9(20(24)25)4-5-13(11)28-16)19-8-10(21(26)27)7-12(18)15(19)22/h4-8,14,23H,1-3H3
InChIKeyWUTDZWZNVVUZKZ-UHFFFAOYSA-N
XLogP2.83
TPSA137.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
CID 22122898
1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
CID 22123148
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one?
The IUPAC name of 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one (CID 22122944) is 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one.
What is the SMILES notation for 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one?
The canonical SMILES for 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O.
What is the InChIKey of 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one?
The InChIKey is WUTDZWZNVVUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O7/c1-16(2)17(3,23)14(11-6-9(20(24)25)4-5-13(11)28-16)19-8-10(21(26)27)7-12(18)15(19)22/h4-8,14,23H,1-3H3.
What are the key properties of 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one?
3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one has a molecular weight of 409.78 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one is sourced from PubChem (CID 22122944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).