N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide

C14H12Br2N4O3 — CID 135644732

IUPACN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cnccn2)c(Br)c(Br)c1O
InChIInChI=1S/C14H12Br2N4O3/c1-2-23-10-5-8(11(15)12(16)13(10)21)6-19-20-14(22)9-7-17-3-4-18-9/h3-7,21H,2H2,1H3,(H,20,22)/b19-6-
InChIKeyMTJCRXXWMPWYRB-SWNXQHNESA-N
MW444.08 g/mol
LogP2.87
Rot. Bonds5

About N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide

N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide (PubChem CID 135644732) has the molecular formula C14H12Br2N4O3 and a molecular weight of 444.08 g/mol. Its IUPAC name is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
PubChem CID135644732
Molecular FormulaC14H12Br2N4O3
Molecular Weight444.08 g/mol
Exact Mass441.93
IUPAC NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cnccn2)c(Br)c(Br)c1O
InChIInChI=1S/C14H12Br2N4O3/c1-2-23-10-5-8(11(15)12(16)13(10)21)6-19-20-14(22)9-7-17-3-4-18-9/h3-7,21H,2H2,1H3,(H,20,22)/b19-6-
InChIKeyMTJCRXXWMPWYRB-SWNXQHNESA-N
XLogP2.87
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
2-chloro-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135821657
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
2-chloro-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135926015
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 950063
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
[4-bromo-2-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3427564
N-[(4-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 760521
N-[(E)-(3-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 44613929
N-[(4-bromothiophen-2-yl)methylideneamino]pyrazine-2-carboxamide
CID 71833431

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide (CID 135644732) is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cnccn2)c(Br)c(Br)c1O.
What is the InChIKey of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The InChIKey is MTJCRXXWMPWYRB-SWNXQHNESA-N. The full InChI is InChI=1S/C14H12Br2N4O3/c1-2-23-10-5-8(11(15)12(16)13(10)21)6-19-20-14(22)9-7-17-3-4-18-9/h3-7,21H,2H2,1H3,(H,20,22)/b19-6-.
What are the key properties of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide?
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide has a molecular weight of 444.08 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide is sourced from PubChem (CID 135644732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).