2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine

C21H17BrN2 — CID 139453594

IUPAC2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine
SMILESC=C(/C=C\C=C/C)c1cc(-c2cccc(Br)c2)nc2ccncc12
InChIInChI=1S/C21H17BrN2/c1-3-4-5-7-15(2)18-13-21(16-8-6-9-17(22)12-16)24-20-10-11-23-14-19(18)20/h3-14H,2H2,1H3/b4-3-,7-5-
InChIKeyBNAUATRZVSYCLU-MRWCJKGFSA-N
MW377.29 g/mol
LogP6.20
Rot. Bonds4

About 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine

2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine (PubChem CID 139453594) has the molecular formula C21H17BrN2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine
PubChem CID139453594
Molecular FormulaC21H17BrN2
Molecular Weight377.29 g/mol
Exact Mass376.06
IUPAC Name2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine
SMILESC=C(/C=C\C=C/C)c1cc(-c2cccc(Br)c2)nc2ccncc12
InChIInChI=1S/C21H17BrN2/c1-3-4-5-7-15(2)18-13-21(16-8-6-9-17(22)12-16)24-20-10-11-23-14-19(18)20/h3-14H,2H2,1H3/b4-3-,7-5-
InChIKeyBNAUATRZVSYCLU-MRWCJKGFSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.29
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine?
The IUPAC name of 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine (CID 139453594) is 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine?
The canonical SMILES for 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine is C=C(/C=C\C=C/C)c1cc(-c2cccc(Br)c2)nc2ccncc12.
What is the InChIKey of 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine?
The InChIKey is BNAUATRZVSYCLU-MRWCJKGFSA-N. The full InChI is InChI=1S/C21H17BrN2/c1-3-4-5-7-15(2)18-13-21(16-8-6-9-17(22)12-16)24-20-10-11-23-14-19(18)20/h3-14H,2H2,1H3/b4-3-,7-5-.
What are the key properties of 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine?
2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine has a molecular weight of 377.29 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine is sourced from PubChem (CID 139453594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).