(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide

C20H12ClN3O3 — CID 6308958

IUPAC(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN3O3/c21-18-9-8-16(11-19(18)24(26)27)23-20(25)15(12-22)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,(H,23,25)/b15-10+
InChIKeyIWFRQKKGHQDCKJ-XNTDXEJSSA-N
MW377.79 g/mol
LogP4.95
Rot. Bonds4

About (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide

(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6308958) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
PubChem CID6308958
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cccc2ccccc12)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN3O3/c21-18-9-8-16(11-19(18)24(26)27)23-20(25)15(12-22)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,(H,23,25)/b15-10+
InChIKeyIWFRQKKGHQDCKJ-XNTDXEJSSA-N
XLogP4.95
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6251517
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide (CID 6308958) is (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide is N#C/C(=C\c1cccc2ccccc12)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is IWFRQKKGHQDCKJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-18-9-8-16(11-19(18)24(26)27)23-20(25)15(12-22)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,(H,23,25)/b15-10+.
What are the key properties of (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide?
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 377.79 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6308958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).