[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid

C11H10Cl2N2O2 — CID 154330372

IUPAC[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid
SMILESN#CCCC(NC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O2/c12-8-4-3-7(6-9(8)13)10(2-1-5-14)15-11(16)17/h3-4,6,10,15H,1-2H2,(H,16,17)
InChIKeyWPUQSBZMYSBOOX-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.61
Rot. Bonds4

About [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid

[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid (PubChem CID 154330372) has the molecular formula C11H10Cl2N2O2 and a molecular weight of 273.12 g/mol. Its IUPAC name is [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid
PubChem CID154330372
Molecular FormulaC11H10Cl2N2O2
Molecular Weight273.12 g/mol
Exact Mass272.01
IUPAC Name[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid
SMILESN#CCCC(NC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O2/c12-8-4-3-7(6-9(8)13)10(2-1-5-14)15-11(16)17/h3-4,6,10,15H,1-2H2,(H,16,17)
InChIKeyWPUQSBZMYSBOOX-UHFFFAOYSA-N
XLogP3.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 11833125
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
(3R)-3-(3,4-dichlorophenyl)-3-formamidopropanoic acid
CID 78961882
N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626508
[1-(3-chlorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254796
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
N-(3-cyanopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047177
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
CID 104807089

Frequently Asked Questions

What is the IUPAC name of [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid?
The IUPAC name of [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid (CID 154330372) is [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid.
What is the SMILES notation for [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid?
The canonical SMILES for [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid is N#CCCC(NC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid?
The InChIKey is WPUQSBZMYSBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2/c12-8-4-3-7(6-9(8)13)10(2-1-5-14)15-11(16)17/h3-4,6,10,15H,1-2H2,(H,16,17).
What are the key properties of [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid?
[3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid has a molecular weight of 273.12 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-(3,4-dichlorophenyl)propyl]carbamic acid is sourced from PubChem (CID 154330372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).