(E)-1-diazohept-3-en-2-one

C7H10N2O — CID 102265832

IUPAC(E)-1-diazohept-3-en-2-one
SMILESCCC/C=C/C(=O)C=[N+]=[N-]
InChIInChI=1S/C7H10N2O/c1-2-3-4-5-7(10)6-9-8/h4-6H,2-3H2,1H3/b5-4+
InChIKeyYEONCJBRDCCWFK-SNAWJCMRSA-N
MW138.17 g/mol
LogP1.21
Rot. Bonds4

About (E)-1-diazohept-3-en-2-one

(E)-1-diazohept-3-en-2-one (PubChem CID 102265832) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is (E)-1-diazohept-3-en-2-one.

Molecular Properties

Compound Name(E)-1-diazohept-3-en-2-one
PubChem CID102265832
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name(E)-1-diazohept-3-en-2-one
SMILESCCC/C=C/C(=O)C=[N+]=[N-]
InChIInChI=1S/C7H10N2O/c1-2-3-4-5-7(10)6-9-8/h4-6H,2-3H2,1H3/b5-4+
InChIKeyYEONCJBRDCCWFK-SNAWJCMRSA-N
XLogP1.21
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

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(E)-1-diazo-3-methylpent-3-en-2-one
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(E)-1-diazohept-4-en-2-one
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(Z)-1-methyliminopent-3-en-2-one
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(E)-1-methyliminopent-3-en-2-one
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4H-diazocin-5-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-diazohept-3-en-2-one?
The IUPAC name of (E)-1-diazohept-3-en-2-one (CID 102265832) is (E)-1-diazohept-3-en-2-one.
What is the SMILES notation for (E)-1-diazohept-3-en-2-one?
The canonical SMILES for (E)-1-diazohept-3-en-2-one is CCC/C=C/C(=O)C=[N+]=[N-].
What is the InChIKey of (E)-1-diazohept-3-en-2-one?
The InChIKey is YEONCJBRDCCWFK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-3-4-5-7(10)6-9-8/h4-6H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-1-diazohept-3-en-2-one?
(E)-1-diazohept-3-en-2-one has a molecular weight of 138.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diazohept-3-en-2-one is sourced from PubChem (CID 102265832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).