4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride

C14H18Cl2N2O2 — CID 5926

IUPAC4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride
SMILESC[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKeyCXFZFEJJLNLOTA-UHFFFAOYSA-N
MW317.22 g/mol
LogP-0.40
Rot. Bonds3

About 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride

4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride (PubChem CID 5926) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride.

Molecular Properties

Compound Name4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride
PubChem CID5926
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride
SMILESC[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIInChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
InChIKeyCXFZFEJJLNLOTA-UHFFFAOYSA-N
XLogP-0.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Barban
CID 7551
Chlorbufam
CID 16073
Chlorpropham
CID 2728
Isopropyl N-4-chlorophenylcarbamate
CID 16712
Carbamic acid, N-(4-chlorophenyl)-, ethyl ester
CID 17496
Carbanilic acid, m-chloro-, allyl ester
CID 32780
Methyl N-(3-chlorophenyl)carbamate
CID 16529
2-(propan-2-yloxycarbonylamino)ethyl N-(4-chlorophenyl)carbamate
CID 3115307
2-Chloroethyl n-(3-chlorophenyl)carbamate
CID 11483
Isopropyl 3,4-dichlorocarbanilate
CID 16520
Carbamic acid, (3,5-dichlorophenyl)-, methyl ester
CID 32842
Butyl N-(4-chlorophenyl)carbamate
CID 1808402

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride?
The IUPAC name of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride (CID 5926) is 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride.
What is the SMILES notation for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride?
The canonical SMILES for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride is C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-].
What is the InChIKey of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride?
The InChIKey is CXFZFEJJLNLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H.
What are the key properties of 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride?
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride has a molecular weight of 317.22 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium chloride is sourced from PubChem (CID 5926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).