2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal

C10H15N3O — CID 59465411

IUPAC2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H15N3O/c1-8(7-14)9-5-3-2-4-6-10(9)12-13-11/h7,9-10H,1-6H2/t9-,10-/m0/s1
InChIKeyMRQLIINSKDCJKO-UWVGGRQHSA-N
MW193.25 g/mol
LogP3.00
Rot. Bonds3

About 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal

2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal (PubChem CID 59465411) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal
PubChem CID59465411
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCCCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H15N3O/c1-8(7-14)9-5-3-2-4-6-10(9)12-13-11/h7,9-10H,1-6H2/t9-,10-/m0/s1
InChIKeyMRQLIINSKDCJKO-UWVGGRQHSA-N
XLogP3.00
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal?
The IUPAC name of 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal (CID 59465411) is 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal.
What is the SMILES notation for 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal?
The canonical SMILES for 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal is C=C(C=O)[C@@H]1CCCCC[C@@H]1N=[N+]=[N-].
What is the InChIKey of 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal?
The InChIKey is MRQLIINSKDCJKO-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8(7-14)9-5-3-2-4-6-10(9)12-13-11/h7,9-10H,1-6H2/t9-,10-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal?
2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal has a molecular weight of 193.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-azidocycloheptyl]prop-2-enal is sourced from PubChem (CID 59465411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).