1H-1,2-benzodiazepine;methylcarbamic acid

C11H13N3O2 — CID 174471734

IUPAC1H-1,2-benzodiazepine;methylcarbamic acid
SMILESC1=Cc2ccccc2NN=C1.CNC(=O)O
InChIInChI=1S/C9H8N2.C2H5NO2/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-3-2(4)5/h1-7,11H;3H,1H3,(H,4,5)
InChIKeyBNSGZIIGQBMFJE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.99
Rot. Bonds

About 1H-1,2-benzodiazepine;methylcarbamic acid

1H-1,2-benzodiazepine;methylcarbamic acid (PubChem CID 174471734) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1H-1,2-benzodiazepine;methylcarbamic acid.

Molecular Properties

Compound Name1H-1,2-benzodiazepine;methylcarbamic acid
PubChem CID174471734
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1H-1,2-benzodiazepine;methylcarbamic acid
SMILESC1=Cc2ccccc2NN=C1.CNC(=O)O
InChIInChI=1S/C9H8N2.C2H5NO2/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-3-2(4)5/h1-7,11H;3H,1H3,(H,4,5)
InChIKeyBNSGZIIGQBMFJE-UHFFFAOYSA-N
XLogP1.99
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2-benzodiazepine;methylcarbamic acid?
The IUPAC name of 1H-1,2-benzodiazepine;methylcarbamic acid (CID 174471734) is 1H-1,2-benzodiazepine;methylcarbamic acid.
What is the SMILES notation for 1H-1,2-benzodiazepine;methylcarbamic acid?
The canonical SMILES for 1H-1,2-benzodiazepine;methylcarbamic acid is C1=Cc2ccccc2NN=C1.CNC(=O)O.
What is the InChIKey of 1H-1,2-benzodiazepine;methylcarbamic acid?
The InChIKey is BNSGZIIGQBMFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C2H5NO2/c1-2-6-9-8(4-1)5-3-7-10-11-9;1-3-2(4)5/h1-7,11H;3H,1H3,(H,4,5).
What are the key properties of 1H-1,2-benzodiazepine;methylcarbamic acid?
1H-1,2-benzodiazepine;methylcarbamic acid has a molecular weight of 219.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2-benzodiazepine;methylcarbamic acid is sourced from PubChem (CID 174471734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).