anilino(carboxy)carbamic acid

C8H8N2O4 — CID 154327082

IUPACanilino(carboxy)carbamic acid
SMILESO=C(O)N(Nc1ccccc1)C(=O)O
InChIInChI=1S/C8H8N2O4/c11-7(12)10(8(13)14)9-6-4-2-1-3-5-6/h1-5,9H,(H,11,12)(H,13,14)
InChIKeyZICNREPZVSPUHP-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.67
Rot. Bonds2

About anilino(carboxy)carbamic acid

anilino(carboxy)carbamic acid (PubChem CID 154327082) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is anilino(carboxy)carbamic acid.

Molecular Properties

Compound Nameanilino(carboxy)carbamic acid
PubChem CID154327082
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Nameanilino(carboxy)carbamic acid
SMILESO=C(O)N(Nc1ccccc1)C(=O)O
InChIInChI=1S/C8H8N2O4/c11-7(12)10(8(13)14)9-6-4-2-1-3-5-6/h1-5,9H,(H,11,12)(H,13,14)
InChIKeyZICNREPZVSPUHP-UHFFFAOYSA-N
XLogP1.67
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

amino(anilino)carbamic acid
CID 151128185
1-acetyl-1-anilinothiourea
CID 130017770
carbonic acid;1,1,2-triphenylhydrazine
CID 160785821
1,1-dihydroxy-2-phenylhydrazine
CID 154285803
benzoyl-(bromoamino)carbamic acid
CID 126754569
ethane;N-phenylcarbamoyl chloride
CID 91362970
N-anilinocarbamoyl chloride
CID 57449233
3-(2-anilinoethyl)-1,1-dimethylurea
CID 142040993
N-(2-anilinoethyl)carbamoyl chloride
CID 89292343
benzyl N-anilino-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15499636
aniline;phenylcarbamic acid
CID 173402321
N-anilino-N-ethylhydroxylamine
CID 54381166

Frequently Asked Questions

What is the IUPAC name of anilino(carboxy)carbamic acid?
The IUPAC name of anilino(carboxy)carbamic acid (CID 154327082) is anilino(carboxy)carbamic acid.
What is the SMILES notation for anilino(carboxy)carbamic acid?
The canonical SMILES for anilino(carboxy)carbamic acid is O=C(O)N(Nc1ccccc1)C(=O)O.
What is the InChIKey of anilino(carboxy)carbamic acid?
The InChIKey is ZICNREPZVSPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-7(12)10(8(13)14)9-6-4-2-1-3-5-6/h1-5,9H,(H,11,12)(H,13,14).
What are the key properties of anilino(carboxy)carbamic acid?
anilino(carboxy)carbamic acid has a molecular weight of 196.16 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anilino(carboxy)carbamic acid is sourced from PubChem (CID 154327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).