2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid

C12H10N2O3 — CID 135165298

IUPAC2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid
SMILESN#C/C=C/C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H10N2O3/c13-8-4-7-11(15)14(9-12(16)17)10-5-2-1-3-6-10/h1-7H,9H2,(H,16,17)/b7-4+
InChIKeyAZQAFCCPLAZRFM-QPJJXVBHSA-N
MW230.22 g/mol
LogP1.18
Rot. Bonds4

About 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid

2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid (PubChem CID 135165298) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid
PubChem CID135165298
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid
SMILESN#C/C=C/C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H10N2O3/c13-8-4-7-11(15)14(9-12(16)17)10-5-2-1-3-6-10/h1-7H,9H2,(H,16,17)/b7-4+
InChIKeyAZQAFCCPLAZRFM-QPJJXVBHSA-N
XLogP1.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
CID 54926788
2-(N-[(E)-but-2-enoyl]-4-methylanilino)acetic acid
CID 54926318
2-[N-(3,3,3-trifluoropropanoyl)anilino]acetic acid
CID 54926550
2-[N-(2-methylpropanoyl)anilino]acetic acid
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2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
2-[N-(diethylcarbamoyl)anilino]acetic acid
CID 61187149
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(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid
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2-(N-(3-methylfuran-2-carbonyl)anilino)acetic acid
CID 60830300

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid?
The IUPAC name of 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid (CID 135165298) is 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid is N#C/C=C/C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid?
The InChIKey is AZQAFCCPLAZRFM-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-8-4-7-11(15)14(9-12(16)17)10-5-2-1-3-6-10/h1-7H,9H2,(H,16,17)/b7-4+.
What are the key properties of 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid?
2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(E)-3-cyanoprop-2-enoyl]anilino)acetic acid is sourced from PubChem (CID 135165298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).