(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide

C18H15ClN4O4 — CID 108853936

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c19-16-6-5-15(23(26)27)7-17(16)22-18(25)14(8-20)10-21-9-12-1-3-13(11-24)4-2-12/h1-7,10,21,24H,9,11H2,(H,22,25)/b14-10-
InChIKeyXWFDGIQDJONALK-UVTDQMKNSA-N
MW386.80 g/mol
LogP2.88
Rot. Bonds7

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide (PubChem CID 108853936) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
PubChem CID108853936
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H15ClN4O4/c19-16-6-5-15(23(26)27)7-17(16)22-18(25)14(8-20)10-21-9-12-1-3-13(11-24)4-2-12/h1-7,10,21,24H,9,11H2,(H,22,25)/b14-10-
InChIKeyXWFDGIQDJONALK-UVTDQMKNSA-N
XLogP2.88
TPSA128.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.88
H-Bond Donors ≤ 53
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)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108853939
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108853876
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108853952
(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-(cyclododecylamino)prop-2-enamide
CID 108853734
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108825437
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide (CID 108853936) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide is N#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide?
The InChIKey is XWFDGIQDJONALK-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c19-16-6-5-15(23(26)27)7-17(16)22-18(25)14(8-20)10-21-9-12-1-3-13(11-24)4-2-12/h1-7,10,21,24H,9,11H2,(H,22,25)/b14-10-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide has a molecular weight of 386.80 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide is sourced from PubChem (CID 108853936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).