methyl 5-chloro-2-isocyanobenzoate

C9H6ClNO2 — CID 2769510

IUPACmethyl 5-chloro-2-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C9H6ClNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5H,2H3
InChIKeyUUMFXIDXKWXEEJ-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.68
Rot. Bonds1

About methyl 5-chloro-2-isocyanobenzoate

methyl 5-chloro-2-isocyanobenzoate (PubChem CID 2769510) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is methyl 5-chloro-2-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-isocyanobenzoate
PubChem CID2769510
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Namemethyl 5-chloro-2-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C9H6ClNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5H,2H3
InChIKeyUUMFXIDXKWXEEJ-UHFFFAOYSA-N
XLogP2.68
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.68
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 5-chloro-2-trimethylsilylbenzoate
CID 175229635
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-bromo-2-chloro-4-isocyanobenzoate
CID 153494588
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 3-(5-chloro-2-isocyanophenoxy)prop-2-enoate
CID 154632771
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
methyl 5-(2,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093032
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-isocyanobenzoate?
The IUPAC name of methyl 5-chloro-2-isocyanobenzoate (CID 2769510) is methyl 5-chloro-2-isocyanobenzoate.
What is the SMILES notation for methyl 5-chloro-2-isocyanobenzoate?
The canonical SMILES for methyl 5-chloro-2-isocyanobenzoate is [C-]#[N+]c1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-isocyanobenzoate?
The InChIKey is UUMFXIDXKWXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5H,2H3.
What are the key properties of methyl 5-chloro-2-isocyanobenzoate?
methyl 5-chloro-2-isocyanobenzoate has a molecular weight of 195.60 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-isocyanobenzoate is sourced from PubChem (CID 2769510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).