(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C13H13N5O6 — CID 162667682

IUPAC(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N5O6/c1-9-15-8-12(17(20)21)16(9)7-6-14-11(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+
InChIKeySSZNTLHKCSTOOR-DUXPYHPUSA-N
MW335.28 g/mol
LogP1.43
Rot. Bonds7

About (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 162667682) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID162667682
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Name(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N5O6/c1-9-15-8-12(17(20)21)16(9)7-6-14-11(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+
InChIKeySSZNTLHKCSTOOR-DUXPYHPUSA-N
XLogP1.43
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

CID 44186631
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CID 3312854
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CID 145993251
CID 145993251
CID 6440122
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CID 6070698
CID 6070698
CID 14469463
CID 14469463
CID 14469464
CID 14469464
CID 91234279
CID 91234279
CID 1080102
CID 1080102
CID 150170
CID 150170
CID 5324458
CID 5324458
CID 286751
CID 286751

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 162667682) is (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1ncc([N+](=O)[O-])n1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is SSZNTLHKCSTOOR-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-9-15-8-12(17(20)21)16(9)7-6-14-11(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+.
What are the key properties of (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 335.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 162667682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).