ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen

C12H25N3 — CID 177015123

IUPACethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen
SMILESC/C=C1/C=CN/C1=N\C=N\C.CC.CC.[H][H]
InChIInChI=1S/C8H11N3.2C2H6.H2/c1-3-7-4-5-10-8(7)11-6-9-2;2*1-2;/h3-6H,1-2H3,(H,9,10,11);2*1-2H3;1H/b7-3-;;;
InChIKeyWJQUHOMXDMBUGD-RZBDIMBASA-N
MW211.35 g/mol
LogP3.40
Rot. Bonds1

About ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen

ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen (PubChem CID 177015123) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen
PubChem CID177015123
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Nameethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen
SMILESC/C=C1/C=CN/C1=N\C=N\C.CC.CC.[H][H]
InChIInChI=1S/C8H11N3.2C2H6.H2/c1-3-7-4-5-10-8(7)11-6-9-2;2*1-2;/h3-6H,1-2H3,(H,9,10,11);2*1-2H3;1H/b7-3-;;;
InChIKeyWJQUHOMXDMBUGD-RZBDIMBASA-N
XLogP3.40
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydro-7-azaindole
CID 70639991
(3Z)-3-ethylidene-N-(1-fluoroethyl)-1H-pyrrol-2-imine
CID 173810774
(3Z)-3-ethylidene-N-(fluoromethyl)-1H-pyrrol-2-imine
CID 173891209
N-[(E)-2-fluoroprop-1-enyl]-3-methylidene-1H-pyrrol-2-imine
CID 145149501
(3Z)-4-(aminomethyl)-N-ethenyl-3-ethylidenepyrrol-2-amine
CID 89289290
(3Z)-3-[(Z)-but-2-enylidene]-1-methylpyrrol-2-imine
CID 90151974
2-methylidene-N-prop-1-enyl-N'-propylbutanimidamide
CID 90783163
(3Z)-N-ethenyl-3-hexan-2-ylidenepyrrol-2-amine
CID 118900424
(2E,3Z)-2-ethylidene-N,N',5-trimethylhexa-3,5-dienimidamide
CID 123185969
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
CID 123196788
2-methanimidoyl-3-methyl-N-(2-methylbut-1-enyl)-N'-propylbut-2-enimidamide
CID 123851049
(4Z)-N-ethenyl-4-ethylidene-2,3-dihydropyrrol-5-amine
CID 123900638

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen?
The IUPAC name of ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen (CID 177015123) is ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen?
The canonical SMILES for ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen is C/C=C1/C=CN/C1=N\C=N\C.CC.CC.[H][H].
What is the InChIKey of ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen?
The InChIKey is WJQUHOMXDMBUGD-RZBDIMBASA-N. The full InChI is InChI=1S/C8H11N3.2C2H6.H2/c1-3-7-4-5-10-8(7)11-6-9-2;2*1-2;/h3-6H,1-2H3,(H,9,10,11);2*1-2H3;1H/b7-3-;;;.
What are the key properties of ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen?
ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen has a molecular weight of 211.35 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide;molecular hydrogen is sourced from PubChem (CID 177015123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).