[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate

C18H15ClN2O5 — CID 7863188

IUPAC[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)C1CC1
InChIInChI=1S/C18H15ClN2O5/c19-14-9-8-13(10-15(14)21(24)25)20-17(22)16(11-4-2-1-3-5-11)26-18(23)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,20,22)/t16-/m1/s1
InChIKeyPNOZTPKEVDNHKC-MRXNPFEDSA-N
MW374.78 g/mol
LogP3.88
Rot. Bonds6

About [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate (PubChem CID 7863188) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
PubChem CID7863188
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)C1CC1
InChIInChI=1S/C18H15ClN2O5/c19-14-9-8-13(10-15(14)21(24)25)20-17(22)16(11-4-2-1-3-5-11)26-18(23)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,20,22)/t16-/m1/s1
InChIKeyPNOZTPKEVDNHKC-MRXNPFEDSA-N
XLogP3.88
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.88
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

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 25398453
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate
CID 166352365
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate (CID 7863188) is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate.
What is the SMILES notation for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The canonical SMILES for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate is O=C(O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)C1CC1.
What is the InChIKey of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
The InChIKey is PNOZTPKEVDNHKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c19-14-9-8-13(10-15(14)21(24)25)20-17(22)16(11-4-2-1-3-5-11)26-18(23)12-6-7-12/h1-5,8-10,12,16H,6-7H2,(H,20,22)/t16-/m1/s1.
What are the key properties of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate?
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate has a molecular weight of 374.78 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate is sourced from PubChem (CID 7863188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).