(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide

C17H10ClN5O3 — CID 108826590

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H10ClN5O3/c18-14-6-5-13(23(25)26)7-16(14)21-10-12(9-20)17(24)22-15-4-2-1-3-11(15)8-19/h1-7,10,21H,(H,22,24)/b12-10-
InChIKeyZWGKFEFZPKZHBT-BENRWUELSA-N
MW367.75 g/mol
LogP3.58
Rot. Bonds5

About (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide (PubChem CID 108826590) has the molecular formula C17H10ClN5O3 and a molecular weight of 367.75 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
PubChem CID108826590
Molecular FormulaC17H10ClN5O3
Molecular Weight367.75 g/mol
Exact Mass367.05
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H10ClN5O3/c18-14-6-5-13(23(25)26)7-16(14)21-10-12(9-20)17(24)22-15-4-2-1-3-11(15)8-19/h1-7,10,21H,(H,22,24)/b12-10-
InChIKeyZWGKFEFZPKZHBT-BENRWUELSA-N
XLogP3.58
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 53.58
H-Bond Donors ≤ 52
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

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819507

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide (CID 108826590) is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide?
The InChIKey is ZWGKFEFZPKZHBT-BENRWUELSA-N. The full InChI is InChI=1S/C17H10ClN5O3/c18-14-6-5-13(23(25)26)7-16(14)21-10-12(9-20)17(24)22-15-4-2-1-3-11(15)8-19/h1-7,10,21H,(H,22,24)/b12-10-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide?
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide has a molecular weight of 367.75 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 108826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).