3-ethylbenzoic acid;isocyanic acid;hydrochloride

C11H13ClN2O4 — CID 173457186

IUPAC3-ethylbenzoic acid;isocyanic acid;hydrochloride
SMILESCCc1cccc(C(=O)O)c1.Cl.N=C=O.N=C=O
InChIInChI=1S/C9H10O2.2CHNO.ClH/c1-2-7-4-3-5-8(6-7)9(10)11;2*2-1-3;/h3-6H,2H2,1H3,(H,10,11);2*2H;1H
InChIKeyFUSUMEAZCZSAKR-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.17
Rot. Bonds2

About 3-ethylbenzoic acid;isocyanic acid;hydrochloride

3-ethylbenzoic acid;isocyanic acid;hydrochloride (PubChem CID 173457186) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-ethylbenzoic acid;isocyanic acid;hydrochloride.

Molecular Properties

Compound Name3-ethylbenzoic acid;isocyanic acid;hydrochloride
PubChem CID173457186
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-ethylbenzoic acid;isocyanic acid;hydrochloride
SMILESCCc1cccc(C(=O)O)c1.Cl.N=C=O.N=C=O
InChIInChI=1S/C9H10O2.2CHNO.ClH/c1-2-7-4-3-5-8(6-7)9(10)11;2*2-1-3;/h3-6H,2H2,1H3,(H,10,11);2*2H;1H
InChIKeyFUSUMEAZCZSAKR-UHFFFAOYSA-N
XLogP2.17
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethylbenzoic acid;isocyanic acid;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

3-ethylbenzoic acid;propane
CID 177324794
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
2-bromo-1-(3-ethylphenyl)-2-hydroxyethanone
CID 21460946
3-(3-hydroxypentyl)benzoic acid
CID 174536442
chloro 3-ethylbenzoate
CID 142246460
3-ethyl-N-methylbenzamide
CID 59115297
sulfanyl 3-ethylbenzoate
CID 89208053
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753

Frequently Asked Questions

What is the IUPAC name of 3-ethylbenzoic acid;isocyanic acid;hydrochloride?
The IUPAC name of 3-ethylbenzoic acid;isocyanic acid;hydrochloride (CID 173457186) is 3-ethylbenzoic acid;isocyanic acid;hydrochloride.
What is the SMILES notation for 3-ethylbenzoic acid;isocyanic acid;hydrochloride?
The canonical SMILES for 3-ethylbenzoic acid;isocyanic acid;hydrochloride is CCc1cccc(C(=O)O)c1.Cl.N=C=O.N=C=O.
What is the InChIKey of 3-ethylbenzoic acid;isocyanic acid;hydrochloride?
The InChIKey is FUSUMEAZCZSAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.2CHNO.ClH/c1-2-7-4-3-5-8(6-7)9(10)11;2*2-1-3;/h3-6H,2H2,1H3,(H,10,11);2*2H;1H.
What are the key properties of 3-ethylbenzoic acid;isocyanic acid;hydrochloride?
3-ethylbenzoic acid;isocyanic acid;hydrochloride has a molecular weight of 272.69 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbenzoic acid;isocyanic acid;hydrochloride is sourced from PubChem (CID 173457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).