1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol

C10H18N2O3 — CID 155587386

IUPAC1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol
SMILESCO.CO/C(N)=C/C=C(\N)C1(C=O)CC1
InChIInChI=1S/C9H14N2O2.CH4O/c1-13-8(11)3-2-7(10)9(6-12)4-5-9;1-2/h2-3,6H,4-5,10-11H2,1H3;2H,1H3/b7-2-,8-3+;
InChIKeyJMJFBOVUJYZWCH-FOIQYCMVSA-N
MW214.27 g/mol
LogP-0.14
Rot. Bonds4

About 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol

1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol (PubChem CID 155587386) has the molecular formula C10H18N2O3 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol.

Molecular Properties

Compound Name1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol
PubChem CID155587386
Molecular FormulaC10H18N2O3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Name1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol
SMILESCO.CO/C(N)=C/C=C(\N)C1(C=O)CC1
InChIInChI=1S/C9H14N2O2.CH4O/c1-13-8(11)3-2-7(10)9(6-12)4-5-9;1-2/h2-3,6H,4-5,10-11H2,1H3;2H,1H3/b7-2-,8-3+;
InChIKeyJMJFBOVUJYZWCH-FOIQYCMVSA-N
XLogP-0.14
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
CID 171505570
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
2-[1-[(1E,3E)-1,4-diamino-4-methoxybuta-1,3-dien-2-yl]cyclobutyl]oxyacetamide
CID 156724075
bicyclo[2.2.1]heptane-1,4-dicarbaldehyde;methanol;methoxymethane
CID 144892005
methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148
methyl 3-amino-3-(4-methoxyoxan-4-yl)prop-2-enoate
CID 154109072
1-aminocyclopentane-1-carbaldehyde;methanol
CID 142267207
methanol;methyl 2-oxoacetate
CID 87864048
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
CID 171541170
1-(methoxymethyl)cyclobutane-1-carbohydrazide
CID 120999878

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol?
The IUPAC name of 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol (CID 155587386) is 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol.
What is the SMILES notation for 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol?
The canonical SMILES for 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol is CO.CO/C(N)=C/C=C(\N)C1(C=O)CC1.
What is the InChIKey of 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol?
The InChIKey is JMJFBOVUJYZWCH-FOIQYCMVSA-N. The full InChI is InChI=1S/C9H14N2O2.CH4O/c1-13-8(11)3-2-7(10)9(6-12)4-5-9;1-2/h2-3,6H,4-5,10-11H2,1H3;2H,1H3/b7-2-,8-3+;.
What are the key properties of 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol?
1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol has a molecular weight of 214.27 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol is sourced from PubChem (CID 155587386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).