2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline

C17H15BrClN3O4 — CID 159755082

IUPAC2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline
SMILESCOc1cc(Br)cc2cnc(Cl)nc12.COc1cccc(C(=O)O)c1N
InChIInChI=1S/C9H6BrClN2O.C8H9NO3/c1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyNEDRNVHMRDVPBP-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.03
Rot. Bonds3

About 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline

2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline (PubChem CID 159755082) has the molecular formula C17H15BrClN3O4 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline.

Molecular Properties

Compound Name2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline
PubChem CID159755082
Molecular FormulaC17H15BrClN3O4
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC Name2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline
SMILESCOc1cc(Br)cc2cnc(Cl)nc12.COc1cccc(C(=O)O)c1N
InChIInChI=1S/C9H6BrClN2O.C8H9NO3/c1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyNEDRNVHMRDVPBP-UHFFFAOYSA-N
XLogP4.03
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline?
The IUPAC name of 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline (CID 159755082) is 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline.
What is the SMILES notation for 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline?
The canonical SMILES for 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline is COc1cc(Br)cc2cnc(Cl)nc12.COc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline?
The InChIKey is NEDRNVHMRDVPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O.C8H9NO3/c1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline?
2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline has a molecular weight of 440.68 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline is sourced from PubChem (CID 159755082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).