[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone

C12H13BrN2O4 — CID 112745337

IUPAC[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
SMILESCOc1c(C(=O)N2CC(CBr)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-19-11-9(3-2-4-10(11)15(17)18)12(16)14-6-8(5-13)7-14/h2-4,8H,5-7H2,1H3
InChIKeyAYRANMVVSRAQQN-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.07
Rot. Bonds4

About [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone

[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone (PubChem CID 112745337) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
PubChem CID112745337
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
SMILESCOc1c(C(=O)N2CC(CBr)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c1-19-11-9(3-2-4-10(11)15(17)18)12(16)14-6-8(5-13)7-14/h2-4,8H,5-7H2,1H3
InChIKeyAYRANMVVSRAQQN-UHFFFAOYSA-N
XLogP2.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone
CID 154866910
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114545544
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone (CID 112745337) is [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone is COc1c(C(=O)N2CC(CBr)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone?
The InChIKey is AYRANMVVSRAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-19-11-9(3-2-4-10(11)15(17)18)12(16)14-6-8(5-13)7-14/h2-4,8H,5-7H2,1H3.
What are the key properties of [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone?
[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone has a molecular weight of 329.15 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 112745337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).