amino(anilino)carbamic acid

C7H9N3O2 — CID 151128185

IUPACamino(anilino)carbamic acid
SMILESNN(Nc1ccccc1)C(=O)O
InChIInChI=1S/C7H9N3O2/c8-10(7(11)12)9-6-4-2-1-3-5-6/h1-5,9H,8H2,(H,11,12)
InChIKeyMTQJCIYFOHTALK-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.87
Rot. Bonds2

About amino(anilino)carbamic acid

amino(anilino)carbamic acid (PubChem CID 151128185) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is amino(anilino)carbamic acid.

Molecular Properties

Compound Nameamino(anilino)carbamic acid
PubChem CID151128185
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Nameamino(anilino)carbamic acid
SMILESNN(Nc1ccccc1)C(=O)O
InChIInChI=1S/C7H9N3O2/c8-10(7(11)12)9-6-4-2-1-3-5-6/h1-5,9H,8H2,(H,11,12)
InChIKeyMTQJCIYFOHTALK-UHFFFAOYSA-N
XLogP0.87
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino(anilino)carbamic acid?
The IUPAC name of amino(anilino)carbamic acid (CID 151128185) is amino(anilino)carbamic acid.
What is the SMILES notation for amino(anilino)carbamic acid?
The canonical SMILES for amino(anilino)carbamic acid is NN(Nc1ccccc1)C(=O)O.
What is the InChIKey of amino(anilino)carbamic acid?
The InChIKey is MTQJCIYFOHTALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-10(7(11)12)9-6-4-2-1-3-5-6/h1-5,9H,8H2,(H,11,12).
What are the key properties of amino(anilino)carbamic acid?
amino(anilino)carbamic acid has a molecular weight of 167.17 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino(anilino)carbamic acid is sourced from PubChem (CID 151128185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).