propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate

C14H12Cl2N2O3 — CID 68712881

IUPACpropan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C(C#N)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-8(2)21-14(20)18-13(19)10(7-17)5-9-3-4-11(15)12(16)6-9/h3-6,8H,1-2H3,(H,18,19,20)
InChIKeyAZWSFHMJRIPUEN-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.56
Rot. Bonds3

About propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate

propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate (PubChem CID 68712881) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
PubChem CID68712881
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Namepropan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
SMILESCC(C)OC(=O)NC(=O)C(C#N)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-8(2)21-14(20)18-13(19)10(7-17)5-9-3-4-11(15)12(16)6-9/h3-6,8H,1-2H3,(H,18,19,20)
InChIKeyAZWSFHMJRIPUEN-UHFFFAOYSA-N
XLogP3.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250966
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 19182152
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate?
The IUPAC name of propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate (CID 68712881) is propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate is CC(C)OC(=O)NC(=O)C(C#N)=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate?
The InChIKey is AZWSFHMJRIPUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-8(2)21-14(20)18-13(19)10(7-17)5-9-3-4-11(15)12(16)6-9/h3-6,8H,1-2H3,(H,18,19,20).
What are the key properties of propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate?
propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate has a molecular weight of 327.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 68712881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).