(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C16H13ClN2O4 — CID 45051319

IUPAC(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C16H13ClN2O4/c1-23-14-7-2-4-11(16(14)17)8-9-15(20)18-12-5-3-6-13(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b9-8+
InChIKeyQANUOYNMLKTFPU-CMDGGOBGSA-N
MW332.74 g/mol
LogP3.91
Rot. Bonds5

About (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 45051319) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID45051319
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC Name(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C16H13ClN2O4/c1-23-14-7-2-4-11(16(14)17)8-9-15(20)18-12-5-3-6-13(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b9-8+
InChIKeyQANUOYNMLKTFPU-CMDGGOBGSA-N
XLogP3.91
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 963710
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603
1-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
CID 108903915
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
N-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739
(E)-3-(2-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 6272482

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 45051319) is (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QANUOYNMLKTFPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c1-23-14-7-2-4-11(16(14)17)8-9-15(20)18-12-5-3-6-13(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b9-8+.
What are the key properties of (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 332.74 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 45051319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).