4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid

C12H8IN3O3 — CID 168543006

IUPAC4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
SMILESCOc1cc(NC=C(C#N)C#N)c(I)cc1C(=O)O
InChIInChI=1S/C12H8IN3O3/c1-19-11-3-10(16-6-7(4-14)5-15)9(13)2-8(11)12(17)18/h2-3,6,16H,1H3,(H,17,18)
InChIKeyBEDIFMYKKJCQQX-UHFFFAOYSA-N
MW369.12 g/mol
LogP2.34
Rot. Bonds4

About 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid

4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid (PubChem CID 168543006) has the molecular formula C12H8IN3O3 and a molecular weight of 369.12 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
PubChem CID168543006
Molecular FormulaC12H8IN3O3
Molecular Weight369.12 g/mol
Exact Mass368.96
IUPAC Name4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
SMILESCOc1cc(NC=C(C#N)C#N)c(I)cc1C(=O)O
InChIInChI=1S/C12H8IN3O3/c1-19-11-3-10(16-6-7(4-14)5-15)9(13)2-8(11)12(17)18/h2-3,6,16H,1H3,(H,17,18)
InChIKeyBEDIFMYKKJCQQX-UHFFFAOYSA-N
XLogP2.34
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
CID 168545096
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid?
The IUPAC name of 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid (CID 168543006) is 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid.
What is the SMILES notation for 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid?
The canonical SMILES for 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid is COc1cc(NC=C(C#N)C#N)c(I)cc1C(=O)O.
What is the InChIKey of 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid?
The InChIKey is BEDIFMYKKJCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3O3/c1-19-11-3-10(16-6-7(4-14)5-15)9(13)2-8(11)12(17)18/h2-3,6,16H,1H3,(H,17,18).
What are the key properties of 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid?
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid has a molecular weight of 369.12 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid is sourced from PubChem (CID 168543006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).