(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone

C14H16BrNO3 — CID 99631542

IUPAC(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCC3(C2)OCCO3)c1
InChIInChI=1S/C14H16BrNO3/c1-10-6-11(8-12(15)7-10)13(17)16-3-2-14(9-16)18-4-5-19-14/h6-8H,2-5,9H2,1H3
InChIKeyWPKLQJJIKIJVJN-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.35
Rot. Bonds1

About (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone

(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone (PubChem CID 99631542) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
PubChem CID99631542
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CCC3(C2)OCCO3)c1
InChIInChI=1S/C14H16BrNO3/c1-10-6-11(8-12(15)7-10)13(17)16-3-2-14(9-16)18-4-5-19-14/h6-8H,2-5,9H2,1H3
InChIKeyWPKLQJJIKIJVJN-UHFFFAOYSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dibromophenyl)-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 103909366
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
(5-bromothiophen-3-yl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 130914668
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113463392
(3S)-1-(3-bromo-5-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 100652020
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
(3,5-dibromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155289431
(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 104852751
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide
CID 99629408
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone (CID 99631542) is (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone is Cc1cc(Br)cc(C(=O)N2CCC3(C2)OCCO3)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone?
The InChIKey is WPKLQJJIKIJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-10-6-11(8-12(15)7-10)13(17)16-3-2-14(9-16)18-4-5-19-14/h6-8H,2-5,9H2,1H3.
What are the key properties of (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone?
(3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone has a molecular weight of 326.19 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone is sourced from PubChem (CID 99631542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).