1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one

C12H8ClN3O5 — CID 62101627

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H8ClN3O5/c13-10-4-3-9(15(18)19)6-8(10)7-14-5-1-2-11(12(14)17)16(20)21/h1-6H,7H2
InChIKeyGUJSMMAAULIRFD-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.37
Rot. Bonds4

About 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one

1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one (PubChem CID 62101627) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
PubChem CID62101627
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H8ClN3O5/c13-10-4-3-9(15(18)19)6-8(10)7-14-5-1-2-11(12(14)17)16(20)21/h1-6H,7H2
InChIKeyGUJSMMAAULIRFD-UHFFFAOYSA-N
XLogP2.37
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339788
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
3-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 55035431
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
3-amino-1-[(2,5-dichlorophenyl)methyl]pyridin-2-one
CID 65317704
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
5-methyl-4-[(3-nitro-2-oxo-1-pyridinyl)methyl]thiophene-2-carbohydrazide
CID 80733848

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one (CID 62101627) is 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cccn1Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one?
The InChIKey is GUJSMMAAULIRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-10-4-3-9(15(18)19)6-8(10)7-14-5-1-2-11(12(14)17)16(20)21/h1-6H,7H2.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one?
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one has a molecular weight of 309.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62101627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).