5-chloro-4-isocyanato-2-methoxybenzoic acid

C9H6ClNO4 — CID 169352064

IUPAC5-chloro-4-isocyanato-2-methoxybenzoic acid
SMILESCOc1cc(N=C=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C9H6ClNO4/c1-15-8-3-7(11-4-12)6(10)2-5(8)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeySWULLNSYVPXNLY-UHFFFAOYSA-N
MW227.60 g/mol
LogP2.01
Rot. Bonds3

About 5-chloro-4-isocyanato-2-methoxybenzoic acid

5-chloro-4-isocyanato-2-methoxybenzoic acid (PubChem CID 169352064) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 5-chloro-4-isocyanato-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-isocyanato-2-methoxybenzoic acid
PubChem CID169352064
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name5-chloro-4-isocyanato-2-methoxybenzoic acid
SMILESCOc1cc(N=C=O)c(Cl)cc1C(=O)O
InChIInChI=1S/C9H6ClNO4/c1-15-8-3-7(11-4-12)6(10)2-5(8)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeySWULLNSYVPXNLY-UHFFFAOYSA-N
XLogP2.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
4-chloro-2-fluoro-5-isocyanatobenzoic acid
CID 169353317
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190
1,5-dichloro-2-ethoxy-4-isocyanatobenzene
CID 22150908
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-isocyanato-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-isocyanato-2-methoxybenzoic acid (CID 169352064) is 5-chloro-4-isocyanato-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-isocyanato-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-isocyanato-2-methoxybenzoic acid is COc1cc(N=C=O)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-isocyanato-2-methoxybenzoic acid?
The InChIKey is SWULLNSYVPXNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c1-15-8-3-7(11-4-12)6(10)2-5(8)9(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 5-chloro-4-isocyanato-2-methoxybenzoic acid?
5-chloro-4-isocyanato-2-methoxybenzoic acid has a molecular weight of 227.60 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-isocyanato-2-methoxybenzoic acid is sourced from PubChem (CID 169352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).