(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate

C18H23N3O5 — CID 2206490

IUPAC(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5/c22-17(20-14-7-4-8-15(11-14)21(25)26)12-16(18(23)24)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,19H,1-3,6,9-10,12H2,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyQXGYVMCWQXLZCL-MRXNPFEDSA-N
MW361.40 g/mol
LogP0.50
Rot. Bonds9

About (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate

(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 2206490) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
PubChem CID2206490
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5/c22-17(20-14-7-4-8-15(11-14)21(25)26)12-16(18(23)24)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,19H,1-3,6,9-10,12H2,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyQXGYVMCWQXLZCL-MRXNPFEDSA-N
XLogP0.50
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
CID 7591388
(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166228
(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166217
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
CID 7166434
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
CID 84817634
N-[2-(cyclohexen-1-yl)ethyl]-1-(3-nitrophenyl)ethanamine
CID 43078363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate (CID 2206490) is (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate is O=C(C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is QXGYVMCWQXLZCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17(20-14-7-4-8-15(11-14)21(25)26)12-16(18(23)24)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11,16,19H,1-3,6,9-10,12H2,(H,20,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate?
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 361.40 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2206490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).