(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine

C5H6BrClN2 — CID 172622339

IUPAC(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C(Cl)=C(/Br)C(=C)N
InChIInChI=1S/C5H6BrClN2/c1-3(8)4(6)5(7)9-2/h1-2,8H2/b5-4+
InChIKeyMRUDKBVIZUKCPR-SNAWJCMRSA-N
MW209.47 g/mol
LogP1.96
Rot. Bonds2

About (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine

(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine (PubChem CID 172622339) has the molecular formula C5H6BrClN2 and a molecular weight of 209.47 g/mol. Its IUPAC name is (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine
PubChem CID172622339
Molecular FormulaC5H6BrClN2
Molecular Weight209.47 g/mol
Exact Mass207.94
IUPAC Name(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C(Cl)=C(/Br)C(=C)N
InChIInChI=1S/C5H6BrClN2/c1-3(8)4(6)5(7)9-2/h1-2,8H2/b5-4+
InChIKeyMRUDKBVIZUKCPR-SNAWJCMRSA-N
XLogP1.96
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.47
LogP ≤ 51.96
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 (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine (CID 172622339) is (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine is C=N/C(Cl)=C(/Br)C(=C)N.
What is the InChIKey of (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine?
The InChIKey is MRUDKBVIZUKCPR-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H6BrClN2/c1-3(8)4(6)5(7)9-2/h1-2,8H2/b5-4+.
What are the key properties of (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine?
(3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine has a molecular weight of 209.47 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-bromo-4-chloro-4-(methylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 172622339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).