N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide

C17H16BrN3O4 — CID 3107430

IUPACN-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide
SMILESCC(CC(=O)Nc1cccc(Br)c1)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25)
InChIKeyAUNWCGMECANLHN-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.99
Rot. Bonds5

About N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide

N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide (PubChem CID 3107430) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide
PubChem CID3107430
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide
SMILESCC(CC(=O)Nc1cccc(Br)c1)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25)
InChIKeyAUNWCGMECANLHN-UHFFFAOYSA-N
XLogP2.99
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide?
The IUPAC name of N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide (CID 3107430) is N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide?
The canonical SMILES for N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide is CC(CC(=O)Nc1cccc(Br)c1)=NNC(=O)c1ccc(O)cc1O.
What is the InChIKey of N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide?
The InChIKey is AUNWCGMECANLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25).
What are the key properties of N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide?
N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide has a molecular weight of 406.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide is sourced from PubChem (CID 3107430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).