N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide

C12H13ClN2O2 — CID 106182364

IUPACN-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13ClN2O2/c1-17-8-11(6-13)15-12(16)10-4-2-9(7-14)3-5-10/h2-5,11H,6,8H2,1H3,(H,15,16)
InChIKeyZTZNNVNVQLQVLM-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.54
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide

N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide (PubChem CID 106182364) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
PubChem CID106182364
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13ClN2O2/c1-17-8-11(6-13)15-12(16)10-4-2-9(7-14)3-5-10/h2-5,11H,6,8H2,1H3,(H,15,16)
InChIKeyZTZNNVNVQLQVLM-UHFFFAOYSA-N
XLogP1.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456
methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
CID 25140798
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114154989
4-cyano-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625368
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide (CID 106182364) is N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide is COCC(CCl)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide?
The InChIKey is ZTZNNVNVQLQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-8-11(6-13)15-12(16)10-4-2-9(7-14)3-5-10/h2-5,11H,6,8H2,1H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide?
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide has a molecular weight of 252.70 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide is sourced from PubChem (CID 106182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).