(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide

C14H9Cl2N3O3 — CID 21213207

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H9Cl2N3O3/c15-10-3-5-13(17-8-10)18-14(20)6-2-9-1-4-11(16)12(7-9)19(21)22/h1-8H,(H,17,18,20)/b6-2+
InChIKeyZDVXJADJIGCJFQ-QHHAFSJGSA-N
MW338.15 g/mol
LogP3.95
Rot. Bonds4

About (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide (PubChem CID 21213207) has the molecular formula C14H9Cl2N3O3 and a molecular weight of 338.15 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
PubChem CID21213207
Molecular FormulaC14H9Cl2N3O3
Molecular Weight338.15 g/mol
Exact Mass337.00
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H9Cl2N3O3/c15-10-3-5-13(17-8-10)18-14(20)6-2-9-1-4-11(16)12(7-9)19(21)22/h1-8H,(H,17,18,20)/b6-2+
InChIKeyZDVXJADJIGCJFQ-QHHAFSJGSA-N
XLogP3.95
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.95
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

N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide (CID 21213207) is (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)cn1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
The InChIKey is ZDVXJADJIGCJFQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H9Cl2N3O3/c15-10-3-5-13(17-8-10)18-14(20)6-2-9-1-4-11(16)12(7-9)19(21)22/h1-8H,(H,17,18,20)/b6-2+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide has a molecular weight of 338.15 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 21213207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).