(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid

C16H19AsN4O7 — CID 174647992

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.NC(N)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H10AsNO5.C8H9N3O2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;9-8(10)11-6-3-1-2-5(4-6)7(12)13/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,12,13)(H4,9,10,11)
InChIKeyMBKNZTDTOGFFNW-UHFFFAOYSA-N
MW454.27 g/mol
LogP-0.80
Rot. Bonds4

About (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid (PubChem CID 174647992) has the molecular formula C16H19AsN4O7 and a molecular weight of 454.27 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
PubChem CID174647992
Molecular FormulaC16H19AsN4O7
Molecular Weight454.27 g/mol
Exact Mass454.05
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.NC(N)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H10AsNO5.C8H9N3O2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;9-8(10)11-6-3-1-2-5(4-6)7(12)13/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,12,13)(H4,9,10,11)
InChIKeyMBKNZTDTOGFFNW-UHFFFAOYSA-N
XLogP-0.80
TPSA208.56 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-ethylbenzoic acid
CID 174637545
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
sodium;(5-acetamido-2-hydroxyphenyl)arsonic acid;benzoic acid;hydride
CID 174378111
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
N-[3-(1-aminoethylideneamino)phenyl]acetamide
CID 63173502
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991
(4-acetamido-2-hydroxyphenyl)arsonic acid;1-methyl-3-nitrobenzene
CID 157071067
5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
CID 168604737
(2-acetamido-3-hydroxyphenyl)arsonic acid;3-(2-phenylethenyl)benzoic acid
CID 175248281
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(4-acetamido-2-hydroxyphenyl)arsonic acid;2-methoxybenzenesulfonyl chloride
CID 174774799

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid (CID 174647992) is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.NC(N)=Nc1cccc(C(=O)O)c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid?
The InChIKey is MBKNZTDTOGFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C8H9N3O2/c1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15;9-8(10)11-6-3-1-2-5(4-6)7(12)13/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);1-4H,(H,12,13)(H4,9,10,11).
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid?
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid has a molecular weight of 454.27 g/mol, XLogP of -0.80, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 174647992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).