methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate

C9H15N3O3 — CID 177441925

IUPACmethyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
SMILESCCCCC(=C/C(=O)OC)/N=N/C(N)=O
InChIInChI=1S/C9H15N3O3/c1-3-4-5-7(6-8(13)15-2)11-12-9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)/b7-6-,12-11+
InChIKeyLXUXCQCQGGDBTC-BIXBEFAMSA-N
MW213.24 g/mol
LogP1.76
Rot. Bonds5

About methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate

methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate (PubChem CID 177441925) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
PubChem CID177441925
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namemethyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
SMILESCCCCC(=C/C(=O)OC)/N=N/C(N)=O
InChIInChI=1S/C9H15N3O3/c1-3-4-5-7(6-8(13)15-2)11-12-9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)/b7-6-,12-11+
InChIKeyLXUXCQCQGGDBTC-BIXBEFAMSA-N
XLogP1.76
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodohept-2-enoate
CID 71346581
methyl (Z)-3-iodooct-2-enoate
CID 6421671
methyl (E)-3-(ethoxycarbonyldiazenyl)pent-2-enoate
CID 102575552
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
methyl 2-(1-aminoethylidene)hexanoate
CID 173062965
hydrazine;methyl pentanoate
CID 88709772
methyl 2-(pentanoylamino)propanoate
CID 541659
dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
CID 101454159

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate?
The IUPAC name of methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate (CID 177441925) is methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate.
What is the SMILES notation for methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate?
The canonical SMILES for methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate is CCCCC(=C/C(=O)OC)/N=N/C(N)=O.
What is the InChIKey of methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate?
The InChIKey is LXUXCQCQGGDBTC-BIXBEFAMSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-4-5-7(6-8(13)15-2)11-12-9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)/b7-6-,12-11+.
What are the key properties of methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate?
methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate has a molecular weight of 213.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate is sourced from PubChem (CID 177441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).