carbamic acid;isocyanic acid;toluene;hydrochloride

C9H13ClN2O3 — CID 173096600

IUPACcarbamic acid;isocyanic acid;toluene;hydrochloride
SMILESCc1ccccc1.Cl.N=C=O.NC(=O)O
InChIInChI=1S/C7H8.CH3NO2.CHNO.ClH/c1-7-5-3-2-4-6-7;2-1(3)4;2-1-3;/h2-6H,1H3;2H2,(H,3,4);2H;1H
InChIKeyYECPPDZBLRRGSI-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.94
Rot. Bonds

About carbamic acid;isocyanic acid;toluene;hydrochloride

carbamic acid;isocyanic acid;toluene;hydrochloride (PubChem CID 173096600) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is carbamic acid;isocyanic acid;toluene;hydrochloride.

Molecular Properties

Compound Namecarbamic acid;isocyanic acid;toluene;hydrochloride
PubChem CID173096600
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Namecarbamic acid;isocyanic acid;toluene;hydrochloride
SMILESCc1ccccc1.Cl.N=C=O.NC(=O)O
InChIInChI=1S/C7H8.CH3NO2.CHNO.ClH/c1-7-5-3-2-4-6-7;2-1(3)4;2-1-3;/h2-6H,1H3;2H2,(H,3,4);2H;1H
InChIKeyYECPPDZBLRRGSI-UHFFFAOYSA-N
XLogP1.94
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze carbamic acid;isocyanic acid;toluene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

isocyanic acid;methane;toluene
CID 175045827
2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174588537
acetic acid;guanidine;toluene
CID 160673337
bis(carbamothioic S-acid);methane;methanol;toluene
CID 173458221
toluene;dihydrochloride
CID 66712893
toluene;tetrahydrochloride
CID 174345064
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
phthalic acid;toluene
CID 174855044
isothiocyanic acid;toluene
CID 87226485
acetic acid;toluene;hydrate
CID 158738724
acetic acid;benzene;ethane;toluene
CID 90764441
2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174878058

Frequently Asked Questions

What is the IUPAC name of carbamic acid;isocyanic acid;toluene;hydrochloride?
The IUPAC name of carbamic acid;isocyanic acid;toluene;hydrochloride (CID 173096600) is carbamic acid;isocyanic acid;toluene;hydrochloride.
What is the SMILES notation for carbamic acid;isocyanic acid;toluene;hydrochloride?
The canonical SMILES for carbamic acid;isocyanic acid;toluene;hydrochloride is Cc1ccccc1.Cl.N=C=O.NC(=O)O.
What is the InChIKey of carbamic acid;isocyanic acid;toluene;hydrochloride?
The InChIKey is YECPPDZBLRRGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.CH3NO2.CHNO.ClH/c1-7-5-3-2-4-6-7;2-1(3)4;2-1-3;/h2-6H,1H3;2H2,(H,3,4);2H;1H.
What are the key properties of carbamic acid;isocyanic acid;toluene;hydrochloride?
carbamic acid;isocyanic acid;toluene;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 1.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;isocyanic acid;toluene;hydrochloride is sourced from PubChem (CID 173096600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).