3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

C14H14N2O5 — CID 62523745

IUPAC3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2O)o1
InChIInChI=1S/C14H14N2O5/c1-8-2-4-10(21-8)7-15-14(20)16-11-5-3-9(13(18)19)6-12(11)17/h2-6,17H,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKQYRIJWWKSEBFX-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.31
Rot. Bonds4

About 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62523745) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID62523745
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2O)o1
InChIInChI=1S/C14H14N2O5/c1-8-2-4-10(21-8)7-15-14(20)16-11-5-3-9(13(18)19)6-12(11)17/h2-6,17H,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyKQYRIJWWKSEBFX-UHFFFAOYSA-N
XLogP2.31
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
5-iodo-2-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63111988
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
CID 55081894
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403201
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
1-[(5-methylfuran-2-yl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 23855015
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (CID 62523745) is 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(CNC(=O)Nc2ccc(C(=O)O)cc2O)o1.
What is the InChIKey of 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is KQYRIJWWKSEBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-2-4-10(21-8)7-15-14(20)16-11-5-3-9(13(18)19)6-12(11)17/h2-6,17H,7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).