carboxyiminocarbamic acid;toluene

C9H10N2O4 — CID 69429979

IUPACcarboxyiminocarbamic acid;toluene
SMILESCc1ccccc1.O=C(O)N=NC(=O)O
InChIInChI=1S/C7H8.C2H2N2O4/c1-7-5-3-2-4-6-7;5-1(6)3-4-2(7)8/h2-6H,1H3;(H,5,6)(H,7,8)
InChIKeyDXVPACQRMARWRS-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.79
Rot. Bonds

About carboxyiminocarbamic acid;toluene

carboxyiminocarbamic acid;toluene (PubChem CID 69429979) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is carboxyiminocarbamic acid;toluene.

Molecular Properties

Compound Namecarboxyiminocarbamic acid;toluene
PubChem CID69429979
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namecarboxyiminocarbamic acid;toluene
SMILESCc1ccccc1.O=C(O)N=NC(=O)O
InChIInChI=1S/C7H8.C2H2N2O4/c1-7-5-3-2-4-6-7;5-1(6)3-4-2(7)8/h2-6H,1H3;(H,5,6)(H,7,8)
InChIKeyDXVPACQRMARWRS-UHFFFAOYSA-N
XLogP2.79
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxyiminocarbamic acid;toluene?
The IUPAC name of carboxyiminocarbamic acid;toluene (CID 69429979) is carboxyiminocarbamic acid;toluene.
What is the SMILES notation for carboxyiminocarbamic acid;toluene?
The canonical SMILES for carboxyiminocarbamic acid;toluene is Cc1ccccc1.O=C(O)N=NC(=O)O.
What is the InChIKey of carboxyiminocarbamic acid;toluene?
The InChIKey is DXVPACQRMARWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H2N2O4/c1-7-5-3-2-4-6-7;5-1(6)3-4-2(7)8/h2-6H,1H3;(H,5,6)(H,7,8).
What are the key properties of carboxyiminocarbamic acid;toluene?
carboxyiminocarbamic acid;toluene has a molecular weight of 210.19 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyiminocarbamic acid;toluene is sourced from PubChem (CID 69429979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).