benzyl(oxido)carbamic acid

C8H8NO3- — CID 54711063

IUPACbenzyl(oxido)carbamic acid
SMILESO=C(O)N([O-])Cc1ccccc1
InChIInChI=1S/C8H8NO3/c10-8(11)9(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/q-1
InChIKeyMYHSHQTUDIZSQI-UHFFFAOYSA-N
MW166.16 g/mol
LogP1.66
Rot. Bonds2

About benzyl(oxido)carbamic acid

benzyl(oxido)carbamic acid (PubChem CID 54711063) has the molecular formula C8H8NO3- and a molecular weight of 166.16 g/mol. Its IUPAC name is benzyl(oxido)carbamic acid.

Molecular Properties

Compound Namebenzyl(oxido)carbamic acid
PubChem CID54711063
Molecular FormulaC8H8NO3-
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Namebenzyl(oxido)carbamic acid
SMILESO=C(O)N([O-])Cc1ccccc1
InChIInChI=1S/C8H8NO3/c10-8(11)9(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/q-1
InChIKeyMYHSHQTUDIZSQI-UHFFFAOYSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino(benzyl)carbamic acid
CID 18704089
benzyl(bromo)carbamic acid
CID 87217964
benzyl(chloro)carbamic acid
CID 54007228
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
benzyl(ethenyl)carbamic acid
CID 22377754
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N-(N-benzylanilino)-N-oxidohydroxylamine
CID 22303129
1-benzyl-1-chlorourea
CID 23442758

Frequently Asked Questions

What is the IUPAC name of benzyl(oxido)carbamic acid?
The IUPAC name of benzyl(oxido)carbamic acid (CID 54711063) is benzyl(oxido)carbamic acid.
What is the SMILES notation for benzyl(oxido)carbamic acid?
The canonical SMILES for benzyl(oxido)carbamic acid is O=C(O)N([O-])Cc1ccccc1.
What is the InChIKey of benzyl(oxido)carbamic acid?
The InChIKey is MYHSHQTUDIZSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO3/c10-8(11)9(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/q-1.
What are the key properties of benzyl(oxido)carbamic acid?
benzyl(oxido)carbamic acid has a molecular weight of 166.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(oxido)carbamic acid is sourced from PubChem (CID 54711063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).