(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C14H18N2O4 — CID 9084372

IUPAC(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H18N2O4/c1-10-4-2-3-5-12(10)15-13(17)8-6-11-7-9-14(20-11)16(18)19/h6-10,12H,2-5H2,1H3,(H,15,17)/b8-6+/t10-,12+/m0/s1
InChIKeyPGCWIOSGETXDTI-YPRPKKHFSA-N
MW278.31 g/mol
LogP2.90
Rot. Bonds4

About (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 9084372) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID9084372
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H18N2O4/c1-10-4-2-3-5-12(10)15-13(17)8-6-11-7-9-14(20-11)16(18)19/h6-10,12H,2-5H2,1H3,(H,15,17)/b8-6+/t10-,12+/m0/s1
InChIKeyPGCWIOSGETXDTI-YPRPKKHFSA-N
XLogP2.90
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.90
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

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 11936417
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9122056
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
(E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 104927612
cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 45051477
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-N-cyclohexyl-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 45352237
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
(Z)-N-[(1S,2R)-2-methylcyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 92909639
N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092558
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9092235

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 9084372) is (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is C[C@H]1CCCC[C@H]1NC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is PGCWIOSGETXDTI-YPRPKKHFSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-4-2-3-5-12(10)15-13(17)8-6-11-7-9-14(20-11)16(18)19/h6-10,12H,2-5H2,1H3,(H,15,17)/b8-6+/t10-,12+/m0/s1.
What are the key properties of (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 9084372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).