(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one

C13H15N3O2 — CID 71484859

IUPAC(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one
SMILESCOc1ccccc1/C=C(\CCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C13H15N3O2/c1-10(17)11(7-8-15-16-14)9-12-5-3-4-6-13(12)18-2/h3-6,9H,7-8H2,1-2H3/b11-9+
InChIKeyBDIYEEZWFGGQOG-PKNBQFBNSA-N
MW245.28 g/mol
LogP3.37
Rot. Bonds6

About (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one

(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one (PubChem CID 71484859) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one.

Molecular Properties

Compound Name(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one
PubChem CID71484859
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one
SMILESCOc1ccccc1/C=C(\CCN=[N+]=[N-])C(C)=O
InChIInChI=1S/C13H15N3O2/c1-10(17)11(7-8-15-16-14)9-12-5-3-4-6-13(12)18-2/h3-6,9H,7-8H2,1-2H3/b11-9+
InChIKeyBDIYEEZWFGGQOG-PKNBQFBNSA-N
XLogP3.37
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-azido-2-[(2-methoxyphenyl)methylidene]-1-phenylbutan-1-one
CID 71485329
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
1-(2-azidoethyl)-3-(2-methoxyphenyl)urea
CID 61342696
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
N-[4-(2-methoxyphenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
CID 131843568
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449
1-(azidomethyl)-2-methoxybenzene
CID 11263685

Frequently Asked Questions

What is the IUPAC name of (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one?
The IUPAC name of (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one (CID 71484859) is (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one.
What is the SMILES notation for (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one?
The canonical SMILES for (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one is COc1ccccc1/C=C(\CCN=[N+]=[N-])C(C)=O.
What is the InChIKey of (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one?
The InChIKey is BDIYEEZWFGGQOG-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(17)11(7-8-15-16-14)9-12-5-3-4-6-13(12)18-2/h3-6,9H,7-8H2,1-2H3/b11-9+.
What are the key properties of (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one?
(3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one has a molecular weight of 245.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-azido-3-[(2-methoxyphenyl)methylidene]pentan-2-one is sourced from PubChem (CID 71484859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).