(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid

C17H12BrNO3 — CID 6062100

IUPAC(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(Br)c1ccccc1-2
InChIInChI=1S/C17H12BrNO3/c18-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)19-15(20)7-8-16(21)22/h1-9,17H,(H,19,20)(H,21,22)/b8-7+
InChIKeyJTIYJRIPYLNEHT-BQYQJAHWSA-N
MW358.19 g/mol
LogP3.73
Rot. Bonds3

About (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 6062100) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID6062100
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(Br)c1ccccc1-2
InChIInChI=1S/C17H12BrNO3/c18-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)19-15(20)7-8-16(21)22/h1-9,17H,(H,19,20)(H,21,22)/b8-7+
InChIKeyJTIYJRIPYLNEHT-BQYQJAHWSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-[[9-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]amino]but-2-enoic acid
CID 6309691
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
1-(9-bromo-9H-fluoren-2-yl)ethanone
CID 15475040
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid (CID 6062100) is (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(Br)c1ccccc1-2.
What is the InChIKey of (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is JTIYJRIPYLNEHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-17-13-4-2-1-3-11(13)12-6-5-10(9-14(12)17)19-15(20)7-8-16(21)22/h1-9,17H,(H,19,20)(H,21,22)/b8-7+.
What are the key properties of (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 358.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(9-bromo-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6062100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).