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

C10H10N2O3 — CID 54391419

IUPAC3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
SMILESNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10N2O3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H,13,14)(H3,11,12,15)
InChIKeyVGXICZOBBCLBCS-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.27
Rot. Bonds3

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

3-[4-(carbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 54391419) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
PubChem CID54391419
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
SMILESNC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10N2O3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H,13,14)(H3,11,12,15)
InChIKeyVGXICZOBBCLBCS-UHFFFAOYSA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.27
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

(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
CID 115342327
[4-(3-bromoprop-1-enyl)phenyl]urea
CID 169475818
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 115453602
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid (CID 54391419) is 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid is NC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is VGXICZOBBCLBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c11-10(15)12-8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H,13,14)(H3,11,12,15).
What are the key properties of 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid?
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54391419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).