4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid

C12H13NO5 — CID 167734701

IUPAC4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C(=O)O)ccc1CO
InChIInChI=1S/C12H13NO5/c1-2-5-18-12(17)13-10-6-8(11(15)16)3-4-9(10)7-14/h2-4,6,14H,1,5,7H2,(H,13,17)(H,15,16)
InChIKeyIHVONELMODERRF-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.61
Rot. Bonds5

About 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid

4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 167734701) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID167734701
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C(=O)O)ccc1CO
InChIInChI=1S/C12H13NO5/c1-2-5-18-12(17)13-10-6-8(11(15)16)3-4-9(10)7-14/h2-4,6,14H,1,5,7H2,(H,13,17)(H,15,16)
InChIKeyIHVONELMODERRF-UHFFFAOYSA-N
XLogP1.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167739907
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167742474
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 167736844
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
CID 6426310
prop-2-enyl N-(2,4-dimethoxyphenyl)carbamate
CID 91737375
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid (CID 167734701) is 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1cc(C(=O)O)ccc1CO.
What is the InChIKey of 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is IHVONELMODERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-5-18-12(17)13-10-6-8(11(15)16)3-4-9(10)7-14/h2-4,6,14H,1,5,7H2,(H,13,17)(H,15,16).
What are the key properties of 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid?
4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 167734701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).