[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid

C11H12N2O3 — CID 138682583

IUPAC[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
SMILESC=CC(=O)NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C11H12N2O3/c1-2-10(14)12-7-8-4-3-5-9(6-8)13-11(15)16/h2-6,13H,1,7H2,(H,12,14)(H,15,16)
InChIKeyGSOTWZCHFHHDJM-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.58
Rot. Bonds4

About [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid

[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid (PubChem CID 138682583) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
PubChem CID138682583
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
SMILESC=CC(=O)NCc1cccc(NC(=O)O)c1
InChIInChI=1S/C11H12N2O3/c1-2-10(14)12-7-8-4-3-5-9(6-8)13-11(15)16/h2-6,13H,1,7H2,(H,12,14)(H,15,16)
InChIKeyGSOTWZCHFHHDJM-UHFFFAOYSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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-[(prop-2-enoylamino)methyl]benzamide
CID 61250831
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
N-[[3-(1-hydroxyethenylamino)phenyl]methyl]acetamide
CID 118883103
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
[3-(2-acetamidoethyl)phenyl]carbamic acid
CID 69174088
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
CID 139018828
N-[[3-(2-chlorophenoxy)phenyl]methyl]prop-2-enamide
CID 146095228
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523

Frequently Asked Questions

What is the IUPAC name of [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid?
The IUPAC name of [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid (CID 138682583) is [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid is C=CC(=O)NCc1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid?
The InChIKey is GSOTWZCHFHHDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-10(14)12-7-8-4-3-5-9(6-8)13-11(15)16/h2-6,13H,1,7H2,(H,12,14)(H,15,16).
What are the key properties of [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid?
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid has a molecular weight of 220.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid is sourced from PubChem (CID 138682583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).