(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile

C13H7BrN4O2 — CID 5328809

IUPAC(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C13H7BrN4O2/c14-10-2-7(3-11(19)13(10)20)1-8(4-15)12(18)9(5-16)6-17/h1-3,19-20H,18H2/b8-1+
InChIKeyRMDQRGMZCBNAHG-UNXLUWIOSA-N
MW331.13 g/mol
LogP2.03
Rot. Bonds2

About (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 5328809) has the molecular formula C13H7BrN4O2 and a molecular weight of 331.13 g/mol. Its IUPAC name is (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID5328809
Molecular FormulaC13H7BrN4O2
Molecular Weight331.13 g/mol
Exact Mass329.98
IUPAC Name(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C13H7BrN4O2/c14-10-2-7(3-11(19)13(10)20)1-8(4-15)12(18)9(5-16)6-17/h1-3,19-20H,18H2/b8-1+
InChIKeyRMDQRGMZCBNAHG-UNXLUWIOSA-N
XLogP2.03
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 5328809) is (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(Br)c1.
What is the InChIKey of (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is RMDQRGMZCBNAHG-UNXLUWIOSA-N. The full InChI is InChI=1S/C13H7BrN4O2/c14-10-2-7(3-11(19)13(10)20)1-8(4-15)12(18)9(5-16)6-17/h1-3,19-20H,18H2/b8-1+.
What are the key properties of (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 331.13 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-(3-bromo-4,5-dihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 5328809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).