propan-2-yl 2-chloro-4-isocyanatobenzoate

C11H10ClNO3 — CID 19852592

IUPACpropan-2-yl 2-chloro-4-isocyanatobenzoate
SMILESCC(C)OC(=O)c1ccc(N=C=O)cc1Cl
InChIInChI=1S/C11H10ClNO3/c1-7(2)16-11(15)9-4-3-8(13-6-14)5-10(9)12/h3-5,7H,1-2H3
InChIKeyYHQOLRQISVYJEH-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.87
Rot. Bonds3

About propan-2-yl 2-chloro-4-isocyanatobenzoate

propan-2-yl 2-chloro-4-isocyanatobenzoate (PubChem CID 19852592) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-isocyanatobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-isocyanatobenzoate
PubChem CID19852592
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namepropan-2-yl 2-chloro-4-isocyanatobenzoate
SMILESCC(C)OC(=O)c1ccc(N=C=O)cc1Cl
InChIInChI=1S/C11H10ClNO3/c1-7(2)16-11(15)9-4-3-8(13-6-14)5-10(9)12/h3-5,7H,1-2H3
InChIKeyYHQOLRQISVYJEH-UHFFFAOYSA-N
XLogP2.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
N-(2-chloro-4-isocyanatophenyl)-2-methylpropanamide
CID 169353154
propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
CID 102538463
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
2,4-dichloro-N-(4-isocyanatophenyl)benzamide
CID 169353449
2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
CID 21332206
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324
N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
CID 169354945
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-isocyanatobenzoate?
The IUPAC name of propan-2-yl 2-chloro-4-isocyanatobenzoate (CID 19852592) is propan-2-yl 2-chloro-4-isocyanatobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-isocyanatobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-isocyanatobenzoate is CC(C)OC(=O)c1ccc(N=C=O)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-isocyanatobenzoate?
The InChIKey is YHQOLRQISVYJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(2)16-11(15)9-4-3-8(13-6-14)5-10(9)12/h3-5,7H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-4-isocyanatobenzoate?
propan-2-yl 2-chloro-4-isocyanatobenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-isocyanatobenzoate is sourced from PubChem (CID 19852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).