(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C17H12Cl2N4O3 — CID 108839601

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-13-3-1-11(2-4-13)9-22-17(24)12(8-20)10-21-16-7-14(23(25)26)5-6-15(16)19/h1-7,10,21H,9H2,(H,22,24)/b12-10-
InChIKeyIFFDEUGOUPLNHZ-BENRWUELSA-N
MW391.21 g/mol
LogP4.04
Rot. Bonds6

About (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839601) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839601
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-13-3-1-11(2-4-13)9-22-17(24)12(8-20)10-21-16-7-14(23(25)26)5-6-15(16)19/h1-7,10,21H,9H2,(H,22,24)/b12-10-
InChIKeyIFFDEUGOUPLNHZ-BENRWUELSA-N
XLogP4.04
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.04
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840717
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
CID 108853936
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839601) is (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is IFFDEUGOUPLNHZ-BENRWUELSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c18-13-3-1-11(2-4-13)9-22-17(24)12(8-20)10-21-16-7-14(23(25)26)5-6-15(16)19/h1-7,10,21H,9H2,(H,22,24)/b12-10-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 391.21 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).