8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C13H14BrNO3 — CID 117496828

IUPAC8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNCC1(c2cc(Br)c(C=O)c3c2OCCO3)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-5-9(13(7-15)1-2-13)12-11(8(10)6-16)17-3-4-18-12/h5-6H,1-4,7,15H2
InChIKeyMRCUWXMQIJKZPR-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.02
Rot. Bonds3

About 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117496828) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117496828
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESNCC1(c2cc(Br)c(C=O)c3c2OCCO3)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-5-9(13(7-15)1-2-13)12-11(8(10)6-16)17-3-4-18-12/h5-6H,1-4,7,15H2
InChIKeyMRCUWXMQIJKZPR-UHFFFAOYSA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117407478
[1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)cyclohexyl]methanamine
CID 117495214
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopentyl]methanamine
CID 117371080
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419
[1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methanamine
CID 117342455
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
8-(2-aminoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84702807

Frequently Asked Questions

What is the IUPAC name of 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117496828) is 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is NCC1(c2cc(Br)c(C=O)c3c2OCCO3)CC1.
What is the InChIKey of 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is MRCUWXMQIJKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-5-9(13(7-15)1-2-13)12-11(8(10)6-16)17-3-4-18-12/h5-6H,1-4,7,15H2.
What are the key properties of 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 312.16 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117496828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).