acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine

C14H17N3 — CID 143295854

IUPACacetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine
SMILESC#C.C/C=C1/C2=C(N=CC=CC2)N(C)/C1=N\C
InChIInChI=1S/C12H15N3.C2H2/c1-4-9-10-7-5-6-8-14-12(10)15(3)11(9)13-2;1-2/h4-6,8H,7H2,1-3H3;1-2H/b9-4-,13-11-;
InChIKeyUXOCOXBGVBCFRG-OUZPYMNFSA-N
MW227.31 g/mol
LogP2.40
Rot. Bonds

About acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine

acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine (PubChem CID 143295854) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine.

Molecular Properties

Compound Nameacetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine
PubChem CID143295854
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Nameacetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine
SMILESC#C.C/C=C1/C2=C(N=CC=CC2)N(C)/C1=N\C
InChIInChI=1S/C12H15N3.C2H2/c1-4-9-10-7-5-6-8-14-12(10)15(3)11(9)13-2;1-2/h4-6,8H,7H2,1-3H3;1-2H/b9-4-,13-11-;
InChIKeyUXOCOXBGVBCFRG-OUZPYMNFSA-N
XLogP2.40
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine?
The IUPAC name of acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine (CID 143295854) is acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine.
What is the SMILES notation for acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine?
The canonical SMILES for acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine is C#C.C/C=C1/C2=C(N=CC=CC2)N(C)/C1=N\C.
What is the InChIKey of acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine?
The InChIKey is UXOCOXBGVBCFRG-OUZPYMNFSA-N. The full InChI is InChI=1S/C12H15N3.C2H2/c1-4-9-10-7-5-6-8-14-12(10)15(3)11(9)13-2;1-2/h4-6,8H,7H2,1-3H3;1-2H/b9-4-,13-11-;.
What are the key properties of acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine?
acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine has a molecular weight of 227.31 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine is sourced from PubChem (CID 143295854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).