(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid

C11H12N2O3 — CID 82236981

IUPAC(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(NC(N)=O)ccc1/C=C/C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-6-9(13-11(12)16)4-2-8(7)3-5-10(14)15/h2-6H,1H3,(H,14,15)(H3,12,13,16)/b5-3+
InChIKeyFCLXFTIGDTXLIX-HWKANZROSA-N
MW220.23 g/mol
LogP1.58
Rot. Bonds3

About (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid (PubChem CID 82236981) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
PubChem CID82236981
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(NC(N)=O)ccc1/C=C/C(=O)O
InChIInChI=1S/C11H12N2O3/c1-7-6-9(13-11(12)16)4-2-8(7)3-5-10(14)15/h2-6H,1H3,(H,14,15)(H3,12,13,16)/b5-3+
InChIKeyFCLXFTIGDTXLIX-HWKANZROSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83022819

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid (CID 82236981) is (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid is Cc1cc(NC(N)=O)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is FCLXFTIGDTXLIX-HWKANZROSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-6-9(13-11(12)16)4-2-8(7)3-5-10(14)15/h2-6H,1H3,(H,14,15)(H3,12,13,16)/b5-3+.
What are the key properties of (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 82236981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).