(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile

C18H19AsN2O5 — CID 174385918

IUPAC(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.N#Cc1cccc(C2CC2)c1
InChIInChI=1S/C10H9N.C8H10AsNO5/c11-7-8-2-1-3-10(6-8)9-4-5-9;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h1-3,6,9H,4-5H2;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyKWVIRANNHWARSM-UHFFFAOYSA-N
MW418.28 g/mol
LogP1.35
Rot. Bonds3

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

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile (PubChem CID 174385918) has the molecular formula C18H19AsN2O5 and a molecular weight of 418.28 g/mol. Its IUPAC name is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile.

Molecular Properties

Compound Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile
PubChem CID174385918
Molecular FormulaC18H19AsN2O5
Molecular Weight418.28 g/mol
Exact Mass418.05
IUPAC Name(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile
SMILESCC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.N#Cc1cccc(C2CC2)c1
InChIInChI=1S/C10H9N.C8H10AsNO5/c11-7-8-2-1-3-10(6-8)9-4-5-9;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h1-3,6,9H,4-5H2;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyKWVIRANNHWARSM-UHFFFAOYSA-N
XLogP1.35
TPSA130.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamido-2-hydroxyphenyl)arsonic acid;3-bromobenzoic acid
CID 175313763
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
1-(4-chloro-3-hydroxyphenyl)-3-(3-cyanophenyl)urea
CID 64789061
(4-acetamido-2-hydroxyphenyl)arsonic acid;2-methoxybenzenesulfonyl chloride
CID 174774799
3-(thian-4-yl)benzonitrile
CID 117292000
3-(azepan-4-yl)benzonitrile
CID 141182585
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780329
1-[6-[[4-(3-cyanophenyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylurea
CID 70036557
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)cyclohexyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 59681039
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile?
The IUPAC name of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile (CID 174385918) is (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile.
What is the SMILES notation for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile?
The canonical SMILES for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile is CC(=O)Nc1ccc([As](=O)(O)O)c(O)c1.N#Cc1cccc(C2CC2)c1.
What is the InChIKey of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile?
The InChIKey is KWVIRANNHWARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C8H10AsNO5/c11-7-8-2-1-3-10(6-8)9-4-5-9;1-5(11)10-6-2-3-7(8(12)4-6)9(13,14)15/h1-3,6,9H,4-5H2;2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile?
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile has a molecular weight of 418.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxyphenyl)arsonic acid;3-cyclopropylbenzonitrile is sourced from PubChem (CID 174385918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).