(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide

C14H15ClN2O4 — CID 143627293

IUPAC(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide
SMILESC/C=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(O)=C(C)C
InChIInChI=1S/C14H15ClN2O4/c1-4-10(13(18)8(2)3)14(19)16-12-6-5-9(17(20)21)7-11(12)15/h4-7,18H,1-3H3,(H,16,19)/b10-4+
InChIKeySLUZWLBXEURZRY-ONNFQVAWSA-N
MW310.74 g/mol
LogP3.98
Rot. Bonds4

About (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide

(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide (PubChem CID 143627293) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide.

Molecular Properties

Compound Name(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide
PubChem CID143627293
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide
SMILESC/C=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(O)=C(C)C
InChIInChI=1S/C14H15ClN2O4/c1-4-10(13(18)8(2)3)14(19)16-12-6-5-9(17(20)21)7-11(12)15/h4-7,18H,1-3H3,(H,16,19)/b10-4+
InChIKeySLUZWLBXEURZRY-ONNFQVAWSA-N
XLogP3.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 3632427

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide?
The IUPAC name of (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide (CID 143627293) is (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide.
What is the SMILES notation for (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide?
The canonical SMILES for (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide is C/C=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(O)=C(C)C.
What is the InChIKey of (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide?
The InChIKey is SLUZWLBXEURZRY-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-4-10(13(18)8(2)3)14(19)16-12-6-5-9(17(20)21)7-11(12)15/h4-7,18H,1-3H3,(H,16,19)/b10-4+.
What are the key properties of (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide?
(2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide has a molecular weight of 310.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2-chloro-4-nitrophenyl)-2-ethylidene-3-hydroxy-4-methylpent-3-enamide is sourced from PubChem (CID 143627293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).