3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate

C17H17ClN2O7 — CID 160717436

IUPAC3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCl)c1O.Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H10ClNO4.C7H7NO3/c1-16-10(15)6-3-2-4-7(9(6)14)12-8(13)5-11;8-5-3-1-2-4(6(5)9)7(10)11/h2-4,14H,5H2,1H3,(H,12,13);1-3,9H,8H2,(H,10,11)
InChIKeyRSQUASXNQHPMHQ-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.03
Rot. Bonds4

About 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate

3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate (PubChem CID 160717436) has the molecular formula C17H17ClN2O7 and a molecular weight of 396.78 g/mol. Its IUPAC name is 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Name3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
PubChem CID160717436
Molecular FormulaC17H17ClN2O7
Molecular Weight396.78 g/mol
Exact Mass396.07
IUPAC Name3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCl)c1O.Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H10ClNO4.C7H7NO3/c1-16-10(15)6-3-2-4-7(9(6)14)12-8(13)5-11;8-5-3-1-2-4(6(5)9)7(10)11/h2-4,14H,5H2,1H3,(H,12,13);1-3,9H,8H2,(H,10,11)
InChIKeyRSQUASXNQHPMHQ-UHFFFAOYSA-N
XLogP2.03
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
methyl 3-[3-(2-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 56543246
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
2-hydroxy-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018262
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000977
methyl 2-hydroxy-3-[3-(5-phenylfuran-2-yl)propanoylamino]benzoate
CID 56576384
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543383

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate?
The IUPAC name of 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate (CID 160717436) is 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate?
The canonical SMILES for 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCl)c1O.Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate?
The InChIKey is RSQUASXNQHPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4.C7H7NO3/c1-16-10(15)6-3-2-4-7(9(6)14)12-8(13)5-11;8-5-3-1-2-4(6(5)9)7(10)11/h2-4,14H,5H2,1H3,(H,12,13);1-3,9H,8H2,(H,10,11).
What are the key properties of 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate?
3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate has a molecular weight of 396.78 g/mol, XLogP of 2.03, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxybenzoic acid;methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 160717436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).