3-(dihydroxymethyl)benzamide

C8H9NO3 — CID 174476205

IUPAC3-(dihydroxymethyl)benzamide
SMILESNC(=O)c1cccc(C(O)O)c1
InChIInChI=1S/C8H9NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8,11-12H,(H2,9,10)
InChIKeyWOBDHCLULXPNJI-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.23
Rot. Bonds2

About 3-(dihydroxymethyl)benzamide

3-(dihydroxymethyl)benzamide (PubChem CID 174476205) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(dihydroxymethyl)benzamide.

Molecular Properties

Compound Name3-(dihydroxymethyl)benzamide
PubChem CID174476205
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(dihydroxymethyl)benzamide
SMILESNC(=O)c1cccc(C(O)O)c1
InChIInChI=1S/C8H9NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8,11-12H,(H2,9,10)
InChIKeyWOBDHCLULXPNJI-UHFFFAOYSA-N
XLogP-0.23
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[amino(hydroxy)methyl]benzamide
CID 140561822
3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-[(3-ethenylphenyl)-hydroxymethyl]benzamide
CID 118355740
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
3-[bromo(methoxy)methyl]benzamide
CID 57281068
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
3-(1-hydroxy-3,3-dimethylpentyl)benzamide
CID 142840268
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
3-carbamoylbenzoic acid
CID 3014284
CID 153486649
CID 153486649
3-methylbenzamide;2-methylpropane
CID 160767336

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)benzamide?
The IUPAC name of 3-(dihydroxymethyl)benzamide (CID 174476205) is 3-(dihydroxymethyl)benzamide.
What is the SMILES notation for 3-(dihydroxymethyl)benzamide?
The canonical SMILES for 3-(dihydroxymethyl)benzamide is NC(=O)c1cccc(C(O)O)c1.
What is the InChIKey of 3-(dihydroxymethyl)benzamide?
The InChIKey is WOBDHCLULXPNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8,11-12H,(H2,9,10).
What are the key properties of 3-(dihydroxymethyl)benzamide?
3-(dihydroxymethyl)benzamide has a molecular weight of 167.16 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)benzamide is sourced from PubChem (CID 174476205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).