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

C16H20N2O3 — CID 7478919

IUPAC(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-12-5-2-3-8-15(12)17-16(19)10-9-13-6-4-7-14(11-13)18(20)21/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,17,19)/b10-9+/t12-,15+/m1/s1
InChIKeyYYBPIMKCVYDOIW-RWPGPIAYSA-N
MW288.35 g/mol
LogP3.30
Rot. Bonds4

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

(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 7478919) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID7478919
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-12-5-2-3-8-15(12)17-16(19)10-9-13-6-4-7-14(11-13)18(20)21/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,17,19)/b10-9+/t12-,15+/m1/s1
InChIKeyYYBPIMKCVYDOIW-RWPGPIAYSA-N
XLogP3.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7976082
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide (CID 7478919) is (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide is C[C@@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is YYBPIMKCVYDOIW-RWPGPIAYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-5-2-3-8-15(12)17-16(19)10-9-13-6-4-7-14(11-13)18(20)21/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,17,19)/b10-9+/t12-,15+/m1/s1.
What are the key properties of (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7478919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).