[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate

C12H14N2O4 — CID 54471177

IUPAC[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate
SMILESC=CC(=O)OCNC(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C12H14N2O4/c1-3-11(16)18-7-13-12(17)14-9-6-8(2)4-5-10(9)15/h3-6,15H,1,7H2,2H3,(H2,13,14,17)
InChIKeyXILWPZXHYJWHKM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.51
Rot. Bonds4

About [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate

[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate (PubChem CID 54471177) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate.

Molecular Properties

Compound Name[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate
PubChem CID54471177
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate
SMILESC=CC(=O)OCNC(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C12H14N2O4/c1-3-11(16)18-7-13-12(17)14-9-6-8(2)4-5-10(9)15/h3-6,15H,1,7H2,2H3,(H2,13,14,17)
InChIKeyXILWPZXHYJWHKM-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-3-(methoxymethyl)urea
CID 110675983
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
2-amino-N-(2-hydroxy-5-methylphenyl)propanamide;hydrochloride
CID 159728581
1-(2-hydroxy-5-methylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883846
N-(2-hydroxy-5-methylphenyl)-4-prop-2-enoxybenzamide
CID 4945159
1-(2-hydroxy-5-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907333
(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
CID 177457771
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-hydroxy-5-methylphenyl)urea
CID 108874935
1-ethenyl-3-[2-(ethylcarbamoylamino)-4-methylphenyl]urea
CID 162271441
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
N-(2-ethylphenyl)-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108522737
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
CID 7162461

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate?
The IUPAC name of [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate (CID 54471177) is [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate.
What is the SMILES notation for [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate?
The canonical SMILES for [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate is C=CC(=O)OCNC(=O)Nc1cc(C)ccc1O.
What is the InChIKey of [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate?
The InChIKey is XILWPZXHYJWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-11(16)18-7-13-12(17)14-9-6-8(2)4-5-10(9)15/h3-6,15H,1,7H2,2H3,(H2,13,14,17).
What are the key properties of [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate?
[(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-5-methylphenyl)carbamoylamino]methyl prop-2-enoate is sourced from PubChem (CID 54471177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).