N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H19N3O5 — CID 2693447

IUPACN-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1CCCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19N3O5/c1-10-4-2-3-5-14(10)18-15(21)9-19-16(22)12-7-6-11(20(24)25)8-13(12)17(19)23/h6-8,10,14H,2-5,9H2,1H3,(H,18,21)/t10?,14-/m1/s1
InChIKeyGYOZJZVDPNURRY-LNUXAPHWSA-N
MW345.36 g/mol
LogP1.89
Rot. Bonds4

About N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2693447) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2693447
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1CCCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19N3O5/c1-10-4-2-3-5-14(10)18-15(21)9-19-16(22)12-7-6-11(20(24)25)8-13(12)17(19)23/h6-8,10,14H,2-5,9H2,1H3,(H,18,21)/t10?,14-/m1/s1
InChIKeyGYOZJZVDPNURRY-LNUXAPHWSA-N
XLogP1.89
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 11933778
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 108556047
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42944838
1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25490131

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2693447) is N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC1CCCC[C@H]1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is GYOZJZVDPNURRY-LNUXAPHWSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-4-2-3-5-14(10)18-15(21)9-19-16(22)12-7-6-11(20(24)25)8-13(12)17(19)23/h6-8,10,14H,2-5,9H2,1H3,(H,18,21)/t10?,14-/m1/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 345.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2693447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).