(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C16H11ClN4O4 — CID 108816563

IUPAC(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN4O4/c17-11-5-6-15(22)13(7-11)19-9-10(8-18)16(23)20-12-3-1-2-4-14(12)21(24)25/h1-7,9,19,22H,(H,20,23)/b10-9-
InChIKeyXZASRJVGSCHQFE-KTKRTIGZSA-N
MW358.74 g/mol
LogP3.41
Rot. Bonds5

About (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide

(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816563) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816563
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN4O4/c17-11-5-6-15(22)13(7-11)19-9-10(8-18)16(23)20-12-3-1-2-4-14(12)21(24)25/h1-7,9,19,22H,(H,20,23)/b10-9-
InChIKeyXZASRJVGSCHQFE-KTKRTIGZSA-N
XLogP3.41
TPSA128.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849656

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 108816563) is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1cc(Cl)ccc1O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is XZASRJVGSCHQFE-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-11-5-6-15(22)13(7-11)19-9-10(8-18)16(23)20-12-3-1-2-4-14(12)21(24)25/h1-7,9,19,22H,(H,20,23)/b10-9-.
What are the key properties of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 358.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).