4-chloro-N-(cyanomethyl)-N-hydroxybenzamide

C9H7ClN2O2 — CID 168873128

IUPAC4-chloro-N-(cyanomethyl)-N-hydroxybenzamide
SMILESN#CCN(O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O2/c10-8-3-1-7(2-4-8)9(13)12(14)6-5-11/h1-4,14H,6H2
InChIKeyPIRHUCPFXIIOBJ-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.69
Rot. Bonds2

About 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide

4-chloro-N-(cyanomethyl)-N-hydroxybenzamide (PubChem CID 168873128) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-N-hydroxybenzamide
PubChem CID168873128
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name4-chloro-N-(cyanomethyl)-N-hydroxybenzamide
SMILESN#CCN(O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O2/c10-8-3-1-7(2-4-8)9(13)12(14)6-5-11/h1-4,14H,6H2
InChIKeyPIRHUCPFXIIOBJ-UHFFFAOYSA-N
XLogP1.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
4-chloro-N-(cyanomethyl)-N-cyclohexylbenzamide
CID 94699877
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
N,N'-diacetyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 3820065
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
4-chloro-N-(3-iodoprop-2-ynyl)-N-methoxybenzamide
CID 54476322
N-(2-chlorophenyl)-N-(cyanomethyl)benzamide
CID 10588153
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
cyanomethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4687610
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide (CID 168873128) is 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide is N#CCN(O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide?
The InChIKey is PIRHUCPFXIIOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-8-3-1-7(2-4-8)9(13)12(14)6-5-11/h1-4,14H,6H2.
What are the key properties of 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide?
4-chloro-N-(cyanomethyl)-N-hydroxybenzamide has a molecular weight of 210.62 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-N-hydroxybenzamide is sourced from PubChem (CID 168873128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).