6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one

C12H10ClN3O3 — CID 114582430

IUPAC6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cn2cnc(Cl)cc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3/c1-8-9(3-2-4-10(8)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3
InChIKeyXYMGLGWWXWTFGP-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.16
Rot. Bonds3

About 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one

6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114582430) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114582430
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cn2cnc(Cl)cc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3/c1-8-9(3-2-4-10(8)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3
InChIKeyXYMGLGWWXWTFGP-UHFFFAOYSA-N
XLogP2.16
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.16
H-Bond Donors ≤ 50
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-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582051
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
CID 103546328
6-chloro-3-(quinolin-8-ylmethyl)pyrimidin-4-one
CID 114582096
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115592846
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one (CID 114582430) is 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one is Cc1c(Cn2cnc(Cl)cc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is XYMGLGWWXWTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-8-9(3-2-4-10(8)16(18)19)6-15-7-14-11(13)5-12(15)17/h2-5,7H,6H2,1H3.
What are the key properties of 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one?
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 279.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).