benzene;methane;methylcarbamic acid

C9H15NO2 — CID 156614096

IUPACbenzene;methane;methylcarbamic acid
SMILESC.CNC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C2H5NO2.CH4/c1-2-4-6-5-3-1;1-3-2(4)5;/h1-6H;3H,1H3,(H,4,5);1H4
InChIKeyDVFHOLHGMXHZPZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.21
Rot. Bonds

About benzene;methane;methylcarbamic acid

benzene;methane;methylcarbamic acid (PubChem CID 156614096) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is benzene;methane;methylcarbamic acid.

Molecular Properties

Compound Namebenzene;methane;methylcarbamic acid
PubChem CID156614096
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namebenzene;methane;methylcarbamic acid
SMILESC.CNC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C2H5NO2.CH4/c1-2-4-6-5-3-1;1-3-2(4)5;/h1-6H;3H,1H3,(H,4,5);1H4
InChIKeyDVFHOLHGMXHZPZ-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;methane;methylcarbamic acid?
The IUPAC name of benzene;methane;methylcarbamic acid (CID 156614096) is benzene;methane;methylcarbamic acid.
What is the SMILES notation for benzene;methane;methylcarbamic acid?
The canonical SMILES for benzene;methane;methylcarbamic acid is C.CNC(=O)O.c1ccccc1.
What is the InChIKey of benzene;methane;methylcarbamic acid?
The InChIKey is DVFHOLHGMXHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H5NO2.CH4/c1-2-4-6-5-3-1;1-3-2(4)5;/h1-6H;3H,1H3,(H,4,5);1H4.
What are the key properties of benzene;methane;methylcarbamic acid?
benzene;methane;methylcarbamic acid has a molecular weight of 169.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methane;methylcarbamic acid is sourced from PubChem (CID 156614096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).