(E)-3-anilinobut-2-enoic acid

C10H11NO2 — CID 89350388

IUPAC(E)-3-anilinobut-2-enoic acid
SMILESC/C(=C\C(=O)O)Nc1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9/h2-7,11H,1H3,(H,12,13)/b8-7+
InChIKeyQYZQSBJGWXGMGN-BQYQJAHWSA-N
MW177.20 g/mol
LogP2.09
Rot. Bonds3

About (E)-3-anilinobut-2-enoic acid

(E)-3-anilinobut-2-enoic acid (PubChem CID 89350388) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-3-anilinobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-anilinobut-2-enoic acid
PubChem CID89350388
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-3-anilinobut-2-enoic acid
SMILESC/C(=C\C(=O)O)Nc1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9/h2-7,11H,1H3,(H,12,13)/b8-7+
InChIKeyQYZQSBJGWXGMGN-BQYQJAHWSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 161471976
(Z)-3-(4-acetylanilino)but-2-enoic acid
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N-[(Z)-4-methyliminopent-2-en-2-yl]aniline
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3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
cobalt;N-phenylacetamide
CID 158689050
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-anilino-1-(2-nitrophenyl)but-2-en-1-one
CID 75609464
acetyl bromide;N-phenylacetamide
CID 175285562
(E)-4-(3-benzoylanilino)pent-3-en-2-one
CID 5394267
3-anilino-N-(4-methylphenyl)but-2-enethioamide
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(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
CID 19133057

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilinobut-2-enoic acid?
The IUPAC name of (E)-3-anilinobut-2-enoic acid (CID 89350388) is (E)-3-anilinobut-2-enoic acid.
What is the SMILES notation for (E)-3-anilinobut-2-enoic acid?
The canonical SMILES for (E)-3-anilinobut-2-enoic acid is C/C(=C\C(=O)O)Nc1ccccc1.
What is the InChIKey of (E)-3-anilinobut-2-enoic acid?
The InChIKey is QYZQSBJGWXGMGN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(7-10(12)13)11-9-5-3-2-4-6-9/h2-7,11H,1H3,(H,12,13)/b8-7+.
What are the key properties of (E)-3-anilinobut-2-enoic acid?
(E)-3-anilinobut-2-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilinobut-2-enoic acid is sourced from PubChem (CID 89350388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).