(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol

C7H10BrNO — CID 123824168

IUPAC(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(CO)=C(/Br)N=CC
InChIInChI=1S/C7H10BrNO/c1-3-6(5-10)7(8)9-4-2/h3-4,10H,1,5H2,2H3/b7-6+,9-4?
InChIKeyFISJTWCRHGLQKM-ZNAUJEAKSA-N
MW204.07 g/mol
LogP1.86
Rot. Bonds3

About (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol

(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol (PubChem CID 123824168) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol.

Molecular Properties

Compound Name(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol
PubChem CID123824168
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol
SMILESC=C/C(CO)=C(/Br)N=CC
InChIInChI=1S/C7H10BrNO/c1-3-6(5-10)7(8)9-4-2/h3-4,10H,1,5H2,2H3/b7-6+,9-4?
InChIKeyFISJTWCRHGLQKM-ZNAUJEAKSA-N
XLogP1.86
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol?
The IUPAC name of (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol (CID 123824168) is (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol.
What is the SMILES notation for (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol?
The canonical SMILES for (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol is C=C/C(CO)=C(/Br)N=CC.
What is the InChIKey of (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol?
The InChIKey is FISJTWCRHGLQKM-ZNAUJEAKSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-3-6(5-10)7(8)9-4-2/h3-4,10H,1,5H2,2H3/b7-6+,9-4?.
What are the key properties of (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol?
(2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol has a molecular weight of 204.07 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[bromo-(ethylideneamino)methylidene]but-3-en-1-ol is sourced from PubChem (CID 123824168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).