methyl 3-chloro-4-(isocyanomethyl)benzoate

C10H8ClNO2 — CID 156627276

IUPACmethyl 3-chloro-4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5H,6H2,2H3
InChIKeyJVNGGQGBJSBSDJ-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.55
Rot. Bonds2

About methyl 3-chloro-4-(isocyanomethyl)benzoate

methyl 3-chloro-4-(isocyanomethyl)benzoate (PubChem CID 156627276) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 3-chloro-4-(isocyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(isocyanomethyl)benzoate
PubChem CID156627276
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 3-chloro-4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C10H8ClNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5H,6H2,2H3
InChIKeyJVNGGQGBJSBSDJ-UHFFFAOYSA-N
XLogP2.55
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
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methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
fluoro 3-chloro-4-ethylbenzoate
CID 175246982
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
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methyl 3-chloro-4-ethenylbenzoate
CID 21360560

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(isocyanomethyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(isocyanomethyl)benzoate (CID 156627276) is methyl 3-chloro-4-(isocyanomethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(isocyanomethyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(isocyanomethyl)benzoate is [C-]#[N+]Cc1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-(isocyanomethyl)benzoate?
The InChIKey is JVNGGQGBJSBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-12-6-8-4-3-7(5-9(8)11)10(13)14-2/h3-5H,6H2,2H3.
What are the key properties of methyl 3-chloro-4-(isocyanomethyl)benzoate?
methyl 3-chloro-4-(isocyanomethyl)benzoate has a molecular weight of 209.63 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(isocyanomethyl)benzoate is sourced from PubChem (CID 156627276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).