(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C17H11Cl2N3O3 — CID 108825271

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H11Cl2N3O3/c18-12-2-1-3-13(16(12)19)22-17(23)10(7-20)8-21-11-4-5-14-15(6-11)25-9-24-14/h1-6,8,21H,9H2,(H,22,23)/b10-8-
InChIKeySIZKAMFDZQNPKL-NTMALXAHSA-N
MW376.20 g/mol
LogP4.18
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 108825271) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID108825271
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H11Cl2N3O3/c18-12-2-1-3-13(16(12)19)22-17(23)10(7-20)8-21-11-4-5-14-15(6-11)25-9-24-14/h1-6,8,21H,9H2,(H,22,23)/b10-8-
InChIKeySIZKAMFDZQNPKL-NTMALXAHSA-N
XLogP4.18
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825066
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857985
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
N-(1,3-benzodioxol-5-yl)-N'-(2,3-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970011
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 6117407
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 108825271) is (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is SIZKAMFDZQNPKL-NTMALXAHSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c18-12-2-1-3-13(16(12)19)22-17(23)10(7-20)8-21-11-4-5-14-15(6-11)25-9-24-14/h1-6,8,21H,9H2,(H,22,23)/b10-8-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 376.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).