(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid

C11H10BrN3O4 — CID 137376119

IUPAC(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Br)cc(/C=C(\N=[N+]=[N-])C(=O)O)c1OC
InChIInChI=1S/C11H10BrN3O4/c1-18-9-5-7(12)3-6(10(9)19-2)4-8(11(16)17)14-15-13/h3-5H,1-2H3,(H,16,17)/b8-4-
InChIKeySKLFNRNLVKAUCV-YWEYNIOJSA-N
MW328.12 g/mol
LogP3.20
Rot. Bonds5

About (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid

(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 137376119) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid
PubChem CID137376119
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Br)cc(/C=C(\N=[N+]=[N-])C(=O)O)c1OC
InChIInChI=1S/C11H10BrN3O4/c1-18-9-5-7(12)3-6(10(9)19-2)4-8(11(16)17)14-15-13/h3-5H,1-2H3,(H,16,17)/b8-4-
InChIKeySKLFNRNLVKAUCV-YWEYNIOJSA-N
XLogP3.20
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
CID 5084502
(Z)-2-azido-3-(2-chloro-3-methoxyphenyl)prop-2-enoic acid
CID 175458041
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
CID 135358484
2-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]guanidine
CID 110538562
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
magnesium;5-bromo-1,2,3-trimethoxybenzene;hydride
CID 173037834
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
N-[(E)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]aniline
CID 110504857
5-bromo-2-ethoxy-3-methoxybenzaldehyde
CID 20994235
ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 141488790
2-(4-aminophenyl)-N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 110515083

Frequently Asked Questions

What is the IUPAC name of (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid (CID 137376119) is (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid is COc1cc(Br)cc(/C=C(\N=[N+]=[N-])C(=O)O)c1OC.
What is the InChIKey of (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is SKLFNRNLVKAUCV-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-18-9-5-7(12)3-6(10(9)19-2)4-8(11(16)17)14-15-13/h3-5H,1-2H3,(H,16,17)/b8-4-.
What are the key properties of (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid?
(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 328.12 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 137376119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).