2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide

C12H13ClN2O2 — CID 106500989

IUPAC2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-2-6-15(7-5-14)12(17)10-8-9(16)3-4-11(10)13/h3-4,8,16H,2,6-7H2,1H3
InChIKeyABFIWYOVFMHJAW-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.42
Rot. Bonds4

About 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide

2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide (PubChem CID 106500989) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
PubChem CID106500989
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-2-6-15(7-5-14)12(17)10-8-9(16)3-4-11(10)13/h3-4,8,16H,2,6-7H2,1H3
InChIKeyABFIWYOVFMHJAW-UHFFFAOYSA-N
XLogP2.42
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
CID 113341373
2-chloro-N-(cyanomethyl)-5-hydroxy-N-methylbenzamide
CID 106500987
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
N,N-dibutyl-2-chloro-5-hydroxybenzamide
CID 106501357
methyl 2-[(2-chloro-5-hydroxybenzoyl)-propylamino]acetate
CID 106501642
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
CID 80973820
2-chloro-N-(3-chloropropyl)-N-ethyl-5-hydroxybenzamide
CID 106503200
N-(cyanomethyl)-3-hydroxy-N-propylpyridine-4-carboxamide
CID 81446513
5-amino-2-chloro-N,N-dipropylbenzamide
CID 16777206
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 107722509
butyl(propyl)carbamic acid;3,4-dichlorophenol;methanol
CID 156723759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide (CID 106500989) is 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide is CCCN(CC#N)C(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide?
The InChIKey is ABFIWYOVFMHJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-6-15(7-5-14)12(17)10-8-9(16)3-4-11(10)13/h3-4,8,16H,2,6-7H2,1H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide?
2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide has a molecular weight of 252.70 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide is sourced from PubChem (CID 106500989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).