1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one

C12H10BrN3O3 — CID 114761473

IUPAC1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one
SMILESNc1ccc(Cn2cccc(Br)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O3/c13-9-2-1-5-15(12(9)17)7-8-3-4-10(14)11(6-8)16(18)19/h1-6H,7,14H2
InChIKeyOBAFEODBRKBPQJ-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.15
Rot. Bonds3

About 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one

1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one (PubChem CID 114761473) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one.

Molecular Properties

Compound Name1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one
PubChem CID114761473
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one
SMILESNc1ccc(Cn2cccc(Br)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrN3O3/c13-9-2-1-5-15(12(9)17)7-8-3-4-10(14)11(6-8)16(18)19/h1-6H,7,14H2
InChIKeyOBAFEODBRKBPQJ-UHFFFAOYSA-N
XLogP2.15
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-hydrazinyl-3-nitrophenyl)methyl]-3-methylpyridin-2-one
CID 63172395
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207639
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-3-methylpyridin-2-one
CID 63172349
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
3-bromo-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 114761354
1-[(4-amino-2-bromophenyl)methyl]-3-bromopyridin-2-one
CID 114760067
3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 114761080
3-bromo-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 114761033
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one?
The IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one (CID 114761473) is 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one.
What is the SMILES notation for 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one?
The canonical SMILES for 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one is Nc1ccc(Cn2cccc(Br)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one?
The InChIKey is OBAFEODBRKBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-9-2-1-5-15(12(9)17)7-8-3-4-10(14)11(6-8)16(18)19/h1-6H,7,14H2.
What are the key properties of 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one?
1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one has a molecular weight of 324.13 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one is sourced from PubChem (CID 114761473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).