(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide

C18H13ClN2O4 — CID 26719417

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN2O4/c19-14-5-6-17-13(9-14)8-12(11-25-17)4-7-18(22)20-15-2-1-3-16(10-15)21(23)24/h1-10H,11H2,(H,20,22)/b7-4+
InChIKeyUYSIGOIEILNNDS-QPJJXVBHSA-N
MW356.77 g/mol
LogP4.22
Rot. Bonds4

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 26719417) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID26719417
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN2O4/c19-14-5-6-17-13(9-14)8-12(11-25-17)4-7-18(22)20-15-2-1-3-16(10-15)21(23)24/h1-10H,11H2,(H,20,22)/b7-4+
InChIKeyUYSIGOIEILNNDS-QPJJXVBHSA-N
XLogP4.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.22
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

(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 24515923
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 26978496
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 26719417) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UYSIGOIEILNNDS-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-14-5-6-17-13(9-14)8-12(11-25-17)4-7-18(22)20-15-2-1-3-16(10-15)21(23)24/h1-10H,11H2,(H,20,22)/b7-4+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26719417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).