N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide

C19H17Br2N3O3 — CID 87210874

IUPACN-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide
SMILESNN(Cc1cc(Br)c(O)c(Br)c1O)C(=O)CNc1ccc2ccccc2c1
InChIInChI=1S/C19H17Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)10-24(22)16(25)9-23-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,23,26-27H,9-10,22H2
InChIKeyKCFYLMNWXPSCON-UHFFFAOYSA-N
MW495.17 g/mol
LogP4.09
Rot. Bonds5

About N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide

N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide (PubChem CID 87210874) has the molecular formula C19H17Br2N3O3 and a molecular weight of 495.17 g/mol. Its IUPAC name is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide
PubChem CID87210874
Molecular FormulaC19H17Br2N3O3
Molecular Weight495.17 g/mol
Exact Mass492.96
IUPAC NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide
SMILESNN(Cc1cc(Br)c(O)c(Br)c1O)C(=O)CNc1ccc2ccccc2c1
InChIInChI=1S/C19H17Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)10-24(22)16(25)9-23-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,23,26-27H,9-10,22H2
InChIKeyKCFYLMNWXPSCON-UHFFFAOYSA-N
XLogP4.09
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.17
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide?
The IUPAC name of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide (CID 87210874) is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide.
What is the SMILES notation for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide?
The canonical SMILES for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide is NN(Cc1cc(Br)c(O)c(Br)c1O)C(=O)CNc1ccc2ccccc2c1.
What is the InChIKey of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide?
The InChIKey is KCFYLMNWXPSCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)10-24(22)16(25)9-23-14-6-5-11-3-1-2-4-12(11)7-14/h1-8,23,26-27H,9-10,22H2.
What are the key properties of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide?
N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide has a molecular weight of 495.17 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]-2-(naphthalen-2-ylamino)acetohydrazide is sourced from PubChem (CID 87210874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).