trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C14H16N2O5 — CID 8019633

IUPACtrans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C14H16N2O5/c1-8-6-11(8)14(18)21-7-13(17)15-12-4-3-10(16(19)20)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,15,17)/t8-,11-/m1/s1
InChIKeyIHLHOSBDJBMEGY-LDYMZIIASA-N
MW292.29 g/mol
LogP2.04
Rot. Bonds5

About trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019633) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019633
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nametrans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C14H16N2O5/c1-8-6-11(8)14(18)21-7-13(17)15-12-4-3-10(16(19)20)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,15,17)/t8-,11-/m1/s1
InChIKeyIHLHOSBDJBMEGY-LDYMZIIASA-N
XLogP2.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.04
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'}

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Related Compounds

trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
N-(2-methyl-4-nitrophenyl)-2-piperidin-4-yloxyacetamide
CID 63876721
cis-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776614
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8019633) is trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C.
What is the InChIKey of trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is IHLHOSBDJBMEGY-LDYMZIIASA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-6-11(8)14(18)21-7-13(17)15-12-4-3-10(16(19)20)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,15,17)/t8-,11-/m1/s1.
What are the key properties of trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).