3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid

C13H8N4O3 — CID 168606277

IUPAC3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H8N4O3/c1-20-12-4-8(13(18)19)2-3-10(12)17-11(7-16)9(5-14)6-15/h2-4,17H,1H3,(H,18,19)
InChIKeyZRHKERCKPTZAGT-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.63
Rot. Bonds4

About 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid

3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168606277) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168606277
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C13H8N4O3/c1-20-12-4-8(13(18)19)2-3-10(12)17-11(7-16)9(5-14)6-15/h2-4,17H,1H3,(H,18,19)
InChIKeyZRHKERCKPTZAGT-UHFFFAOYSA-N
XLogP1.63
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
CID 176970364

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168606277) is 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid is COc1cc(C(=O)O)ccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is ZRHKERCKPTZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c1-20-12-4-8(13(18)19)2-3-10(12)17-11(7-16)9(5-14)6-15/h2-4,17H,1H3,(H,18,19).
What are the key properties of 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid?
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168606277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).