(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal

C10H8ClN3O — CID 100932391

IUPAC(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal
SMILESCc1cccc(/C(Cl)=C(/C=O)N=[N+]=[N-])c1
InChIInChI=1S/C10H8ClN3O/c1-7-3-2-4-8(5-7)10(11)9(6-15)13-14-12/h2-6H,1H3/b10-9+
InChIKeyMAQNYGQMKUWVND-MDZDMXLPSA-N
MW221.65 g/mol
LogP3.41
Rot. Bonds3

About (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal

(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal (PubChem CID 100932391) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal
PubChem CID100932391
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal
SMILESCc1cccc(/C(Cl)=C(/C=O)N=[N+]=[N-])c1
InChIInChI=1S/C10H8ClN3O/c1-7-3-2-4-8(5-7)10(11)9(6-15)13-14-12/h2-6H,1H3/b10-9+
InChIKeyMAQNYGQMKUWVND-MDZDMXLPSA-N
XLogP3.41
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 53.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730
(2-oxoethanimidoyl) 3-methylbenzenecarboximidothioate
CID 178139231
1-diazo-1-(3-methylphenyl)propan-2-one
CID 125480722
bis(3-methylphenyl)methanone
CID 17848
(Z)-3-amino-3-(3-methylphenyl)-2-(thiazet-2-yl)prop-2-enal
CID 164581230
oxaldehydic acid;1,3-xylene
CID 175563573
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
1-(3-methylphenyl)-N-[(E)-prop-1-enyl]ethanimine
CID 13143516
formic acid;1,3-xylene;hydrochloride
CID 143757587
3-methylbenzenecarboselenoic Se-acid
CID 166513879

Frequently Asked Questions

What is the IUPAC name of (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal?
The IUPAC name of (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal (CID 100932391) is (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal?
The canonical SMILES for (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal is Cc1cccc(/C(Cl)=C(/C=O)N=[N+]=[N-])c1.
What is the InChIKey of (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal?
The InChIKey is MAQNYGQMKUWVND-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-7-3-2-4-8(5-7)10(11)9(6-15)13-14-12/h2-6H,1H3/b10-9+.
What are the key properties of (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal?
(E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal has a molecular weight of 221.65 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-azido-3-chloro-3-(3-methylphenyl)prop-2-enal is sourced from PubChem (CID 100932391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).