hydroxymethyl(phenyl)carbamic acid

C8H9NO3 — CID 69165687

IUPAChydroxymethyl(phenyl)carbamic acid
SMILESO=C(O)N(CO)c1ccccc1
InChIInChI=1S/C8H9NO3/c10-6-9(8(11)12)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)
InChIKeyDJKYCYHMVDDLDB-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.12
Rot. Bonds2

About hydroxymethyl(phenyl)carbamic acid

hydroxymethyl(phenyl)carbamic acid (PubChem CID 69165687) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is hydroxymethyl(phenyl)carbamic acid.

Molecular Properties

Compound Namehydroxymethyl(phenyl)carbamic acid
PubChem CID69165687
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namehydroxymethyl(phenyl)carbamic acid
SMILESO=C(O)N(CO)c1ccccc1
InChIInChI=1S/C8H9NO3/c10-6-9(8(11)12)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)
InChIKeyDJKYCYHMVDDLDB-UHFFFAOYSA-N
XLogP1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880
[(2S)-3-hydroxy-2-methylpropyl]-phenylcarbamic acid
CID 54211065
methanesulfonamidomethyl(phenyl)carbamic acid
CID 89479428
octyl(phenyl)carbamic acid
CID 54301990
(2-fluorophenyl)methyl-phenylcarbamic acid
CID 68974867
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
cobalt;bis(diphenylcarbamic acid)
CID 155679078
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl(phenyl)carbamic acid?
The IUPAC name of hydroxymethyl(phenyl)carbamic acid (CID 69165687) is hydroxymethyl(phenyl)carbamic acid.
What is the SMILES notation for hydroxymethyl(phenyl)carbamic acid?
The canonical SMILES for hydroxymethyl(phenyl)carbamic acid is O=C(O)N(CO)c1ccccc1.
What is the InChIKey of hydroxymethyl(phenyl)carbamic acid?
The InChIKey is DJKYCYHMVDDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-6-9(8(11)12)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12).
What are the key properties of hydroxymethyl(phenyl)carbamic acid?
hydroxymethyl(phenyl)carbamic acid has a molecular weight of 167.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl(phenyl)carbamic acid is sourced from PubChem (CID 69165687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).