2-[4-(azidomethyl)phenyl]propanal

C10H11N3O — CID 123611032

IUPAC2-[4-(azidomethyl)phenyl]propanal
SMILESCC(C=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O/c1-8(7-14)10-4-2-9(3-5-10)6-12-13-11/h2-5,7-8H,6H2,1H3
InChIKeyJHVPLUSGAGOXHH-UHFFFAOYSA-N
MW189.22 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(azidomethyl)phenyl]propanal

2-[4-(azidomethyl)phenyl]propanal (PubChem CID 123611032) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 2-[4-(azidomethyl)phenyl]propanal.

Molecular Properties

Compound Name2-[4-(azidomethyl)phenyl]propanal
PubChem CID123611032
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name2-[4-(azidomethyl)phenyl]propanal
SMILESCC(C=O)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O/c1-8(7-14)10-4-2-9(3-5-10)6-12-13-11/h2-5,7-8H,6H2,1H3
InChIKeyJHVPLUSGAGOXHH-UHFFFAOYSA-N
XLogP2.80
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)benzaldehyde
CID 57444853
2-[4-[(dimethylamino)methyl]phenyl]propanal
CID 174405689
1-(azidomethyl)-4-propan-2-yloxybenzene
CID 151785938
1-(azidomethyl)-4-fluorobenzene
CID 11205864
1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598
N-[[4-(azidomethyl)phenyl]methyl]-N-methyl-1-phenylmethanamine
CID 53231791
2-(4-sulfanylphenyl)propanal
CID 134639265
(2R)-2-(4-bromophenyl)propanal
CID 39243198
9-[[4-[3-[4-(azidomethyl)phenyl]butan-2-yl]phenyl]methyl]carbazole;methane
CID 159032730
N-[[4-(azidomethyl)phenyl]methylidene]hydroxylamine
CID 76540150
1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene
CID 152694403
1-(azidomethyl)-4-(2-azidopropan-2-yl)benzene
CID 132524710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)phenyl]propanal?
The IUPAC name of 2-[4-(azidomethyl)phenyl]propanal (CID 123611032) is 2-[4-(azidomethyl)phenyl]propanal.
What is the SMILES notation for 2-[4-(azidomethyl)phenyl]propanal?
The canonical SMILES for 2-[4-(azidomethyl)phenyl]propanal is CC(C=O)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 2-[4-(azidomethyl)phenyl]propanal?
The InChIKey is JHVPLUSGAGOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-8(7-14)10-4-2-9(3-5-10)6-12-13-11/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[4-(azidomethyl)phenyl]propanal?
2-[4-(azidomethyl)phenyl]propanal has a molecular weight of 189.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)phenyl]propanal is sourced from PubChem (CID 123611032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).