(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

C17H11ClN4O5 — CID 108852390

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN4O5/c18-13-3-1-12(5-14(13)22(24)25)21-17(23)10(7-19)8-20-11-2-4-15-16(6-11)27-9-26-15/h1-6,8,20H,9H2,(H,21,23)/b10-8-
InChIKeyDNYBVDFSRWGPDS-NTMALXAHSA-N
MW386.75 g/mol
LogP3.43
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108852390) has the molecular formula C17H11ClN4O5 and a molecular weight of 386.75 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108852390
Molecular FormulaC17H11ClN4O5
Molecular Weight386.75 g/mol
Exact Mass386.04
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN4O5/c18-13-3-1-12(5-14(13)22(24)25)21-17(23)10(7-19)8-20-11-2-4-15-16(6-11)27-9-26-15/h1-6,8,20H,9H2,(H,21,23)/b10-8-
InChIKeyDNYBVDFSRWGPDS-NTMALXAHSA-N
XLogP3.43
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.75
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108852367
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (CID 108852390) is (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is DNYBVDFSRWGPDS-NTMALXAHSA-N. The full InChI is InChI=1S/C17H11ClN4O5/c18-13-3-1-12(5-14(13)22(24)25)21-17(23)10(7-19)8-20-11-2-4-15-16(6-11)27-9-26-15/h1-6,8,20H,9H2,(H,21,23)/b10-8-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 386.75 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108852390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).