[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C18H15ClN2O5 — CID 42974528

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-12(18(23)20-15-8-4-5-9-16(15)21(24)25)26-17(22)11-10-13-6-2-3-7-14(13)19/h2-12H,1H3,(H,20,23)/b11-10+
InChIKeyJITFFFKOYSHBRD-ZHACJKMWSA-N
MW374.78 g/mol
LogP3.83
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 42974528) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID42974528
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-12(18(23)20-15-8-4-5-9-16(15)21(24)25)26-17(22)11-10-13-6-2-3-7-14(13)19/h2-12H,1H3,(H,20,23)/b11-10+
InChIKeyJITFFFKOYSHBRD-ZHACJKMWSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861313
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623507
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734995
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 42974528) is [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is JITFFFKOYSHBRD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-12(18(23)20-15-8-4-5-9-16(15)21(24)25)26-17(22)11-10-13-6-2-3-7-14(13)19/h2-12H,1H3,(H,20,23)/b11-10+.
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 374.78 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 42974528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).