(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid

C12H14BrNO3 — CID 168949302

IUPAC(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C=C
InChIInChI=1S/C12H14BrNO3/c1-4-9(13)6-5-7(2)11(15)10(8(3)14)12(16)17/h4-6,14-15H,1H2,2-3H3,(H,16,17)/b7-5+,9-6+,11-10+,14-8+
InChIKeyJNVDBJVXGKTSOH-NKSIDIDLSA-N
MW300.15 g/mol
LogP3.33
Rot. Bonds5

About (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid (PubChem CID 168949302) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid
PubChem CID168949302
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C=C
InChIInChI=1S/C12H14BrNO3/c1-4-9(13)6-5-7(2)11(15)10(8(3)14)12(16)17/h4-6,14-15H,1H2,2-3H3,(H,16,17)/b7-5+,9-6+,11-10+,14-8+
InChIKeyJNVDBJVXGKTSOH-NKSIDIDLSA-N
XLogP3.33
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid (CID 168949302) is (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid is [H]/N=C(C)/C(C(=O)O)=C(O)/C(C)=C/C=C(/Br)C=C.
What is the InChIKey of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid?
The InChIKey is JNVDBJVXGKTSOH-NKSIDIDLSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-4-9(13)6-5-7(2)11(15)10(8(3)14)12(16)17/h4-6,14-15H,1H2,2-3H3,(H,16,17)/b7-5+,9-6+,11-10+,14-8+.
What are the key properties of (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-bromo-2-ethanimidoyl-3-hydroxy-4-methylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 168949302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).