N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C17H10ClN3O5 — CID 2875752

IUPACN-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H10ClN3O5/c18-12-1-3-13(4-2-12)20-17(22)11(8-19)5-10-6-15-16(26-9-25-15)7-14(10)21(23)24/h1-7H,9H2,(H,20,22)
InChIKeyRWDNUHKTBWDKKU-UHFFFAOYSA-N
MW371.74 g/mol
LogP3.52
Rot. Bonds4

About N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 2875752) has the molecular formula C17H10ClN3O5 and a molecular weight of 371.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID2875752
Molecular FormulaC17H10ClN3O5
Molecular Weight371.74 g/mol
Exact Mass371.03
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H10ClN3O5/c18-12-1-3-13(4-2-12)20-17(22)11(8-19)5-10-6-15-16(26-9-25-15)7-14(10)21(23)24/h1-7H,9H2,(H,20,22)
InChIKeyRWDNUHKTBWDKKU-UHFFFAOYSA-N
XLogP3.52
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18281569
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 17265587
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 2875752) is N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is N#CC(=Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is RWDNUHKTBWDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5/c18-12-1-3-13(4-2-12)20-17(22)11(8-19)5-10-6-15-16(26-9-25-15)7-14(10)21(23)24/h1-7H,9H2,(H,20,22).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 371.74 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 2875752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).