3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide

C19H15Br2N3O4 — CID 87274800

IUPAC3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide
SMILESNNC(=O)C(=Cc1c(O)c(Br)c(O)c(Br)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C19H15Br2N3O4/c20-14-16(25)11(17(26)15(21)18(14)27)8-13(19(28)24-22)23-12-7-3-5-9-4-1-2-6-10(9)12/h1-8,23,25-27H,22H2,(H,24,28)
InChIKeyJNQRLIXIXKAXQS-UHFFFAOYSA-N
MW509.15 g/mol
LogP3.92
Rot. Bonds4

About 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide

3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide (PubChem CID 87274800) has the molecular formula C19H15Br2N3O4 and a molecular weight of 509.15 g/mol. Its IUPAC name is 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide.

Molecular Properties

Compound Name3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide
PubChem CID87274800
Molecular FormulaC19H15Br2N3O4
Molecular Weight509.15 g/mol
Exact Mass506.94
IUPAC Name3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide
SMILESNNC(=O)C(=Cc1c(O)c(Br)c(O)c(Br)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C19H15Br2N3O4/c20-14-16(25)11(17(26)15(21)18(14)27)8-13(19(28)24-22)23-12-7-3-5-9-4-1-2-6-10(9)12/h1-8,23,25-27H,22H2,(H,24,28)
InChIKeyJNQRLIXIXKAXQS-UHFFFAOYSA-N
XLogP3.92
TPSA127.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.15
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide?
The IUPAC name of 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide (CID 87274800) is 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide.
What is the SMILES notation for 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide?
The canonical SMILES for 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide is NNC(=O)C(=Cc1c(O)c(Br)c(O)c(Br)c1O)Nc1cccc2ccccc12.
What is the InChIKey of 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide?
The InChIKey is JNQRLIXIXKAXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O4/c20-14-16(25)11(17(26)15(21)18(14)27)8-13(19(28)24-22)23-12-7-3-5-9-4-1-2-6-10(9)12/h1-8,23,25-27H,22H2,(H,24,28).
What are the key properties of 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide?
3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide has a molecular weight of 509.15 g/mol, XLogP of 3.92, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2,4,6-trihydroxyphenyl)-2-(naphthalen-1-ylamino)prop-2-enehydrazide is sourced from PubChem (CID 87274800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).