methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate

C11H15ClN2O4 — CID 170829177

IUPACmethyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CN)c(Cl)cc1N
InChIInChI=1S/C11H15ClN2O4/c1-18-11(17)6-2-5(7(12)3-8(6)14)10(16)9(15)4-13/h2-3,9-10,15-16H,4,13-14H2,1H3
InChIKeyOXVVRRUNVYWBBR-UHFFFAOYSA-N
MW274.70 g/mol
LogP0.06
Rot. Bonds4

About methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate

methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate (PubChem CID 170829177) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
PubChem CID170829177
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Namemethyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CN)c(Cl)cc1N
InChIInChI=1S/C11H15ClN2O4/c1-18-11(17)6-2-5(7(12)3-8(6)14)10(16)9(15)4-13/h2-3,9-10,15-16H,4,13-14H2,1H3
InChIKeyOXVVRRUNVYWBBR-UHFFFAOYSA-N
XLogP0.06
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
CID 169487689
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate?
The IUPAC name of methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate (CID 170829177) is methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate?
The canonical SMILES for methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate is COC(=O)c1cc(C(O)C(O)CN)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate?
The InChIKey is OXVVRRUNVYWBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-18-11(17)6-2-5(7(12)3-8(6)14)10(16)9(15)4-13/h2-3,9-10,15-16H,4,13-14H2,1H3.
What are the key properties of methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate?
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate has a molecular weight of 274.70 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate is sourced from PubChem (CID 170829177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).