benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate

C18H16ClN3O2 — CID 170493982

IUPACbenzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate
SMILESN#Cc1cc(C=CCCNC(=O)OCc2ccccc2)cnc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-17-16(11-20)10-15(12-22-17)8-4-5-9-21-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,13H2,(H,21,23)
InChIKeyPHRIEXRENGHQQH-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.94
Rot. Bonds6

About benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493982) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170493982
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Namebenzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate
SMILESN#Cc1cc(C=CCCNC(=O)OCc2ccccc2)cnc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-17-16(11-20)10-15(12-22-17)8-4-5-9-21-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,13H2,(H,21,23)
InChIKeyPHRIEXRENGHQQH-UHFFFAOYSA-N
XLogP3.94
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate (CID 170493982) is benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate is N#Cc1cc(C=CCCNC(=O)OCc2ccccc2)cnc1Cl.
What is the InChIKey of benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is PHRIEXRENGHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-17-16(11-20)10-15(12-22-17)8-4-5-9-21-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,13H2,(H,21,23).
What are the key properties of benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 341.80 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).