3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide

C19H15Br2N3O3 — CID 87210782

IUPAC3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide
SMILESNNC(=O)C(=Cc1cc(Br)c(O)c(Br)c1O)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H15Br2N3O3/c20-14-8-12(17(25)16(21)18(14)26)9-15(19(27)24-22)23-13-6-5-10-3-1-2-4-11(10)7-13/h1-9,23,25-26H,22H2,(H,24,27)
InChIKeyMCTYTZGVQJXVEI-UHFFFAOYSA-N
MW493.16 g/mol
LogP4.22
Rot. Bonds4

About 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide

3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide (PubChem CID 87210782) has the molecular formula C19H15Br2N3O3 and a molecular weight of 493.16 g/mol. Its IUPAC name is 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide.

Molecular Properties

Compound Name3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide
PubChem CID87210782
Molecular FormulaC19H15Br2N3O3
Molecular Weight493.16 g/mol
Exact Mass490.95
IUPAC Name3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide
SMILESNNC(=O)C(=Cc1cc(Br)c(O)c(Br)c1O)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H15Br2N3O3/c20-14-8-12(17(25)16(21)18(14)26)9-15(19(27)24-22)23-13-6-5-10-3-1-2-4-11(10)7-13/h1-9,23,25-26H,22H2,(H,24,27)
InChIKeyMCTYTZGVQJXVEI-UHFFFAOYSA-N
XLogP4.22
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.16
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide?
The IUPAC name of 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide (CID 87210782) is 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide.
What is the SMILES notation for 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide?
The canonical SMILES for 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide is NNC(=O)C(=Cc1cc(Br)c(O)c(Br)c1O)Nc1ccc2ccccc2c1.
What is the InChIKey of 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide?
The InChIKey is MCTYTZGVQJXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O3/c20-14-8-12(17(25)16(21)18(14)26)9-15(19(27)24-22)23-13-6-5-10-3-1-2-4-11(10)7-13/h1-9,23,25-26H,22H2,(H,24,27).
What are the key properties of 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide?
3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide has a molecular weight of 493.16 g/mol, XLogP of 4.22, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)prop-2-enehydrazide is sourced from PubChem (CID 87210782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).