[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

C19H14N2O7 — CID 2445849

IUPAC[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7/c1-11(18(23)20-12-5-4-6-13(9-12)21(25)26)27-19(24)17-10-15(22)14-7-2-3-8-16(14)28-17/h2-11H,1H3,(H,20,23)/t11-/m1/s1
InChIKeyOVUHKISUUKBOTB-LLVKDONJSA-N
MW382.33 g/mol
LogP2.89
Rot. Bonds5

About [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (PubChem CID 2445849) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
PubChem CID2445849
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7/c1-11(18(23)20-12-5-4-6-13(9-12)21(25)26)27-19(24)17-10-15(22)14-7-2-3-8-16(14)28-17/h2-11H,1H3,(H,20,23)/t11-/m1/s1
InChIKeyOVUHKISUUKBOTB-LLVKDONJSA-N
XLogP2.89
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate
CID 2102651
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7765345

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (CID 2445849) is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is C[C@@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The InChIKey is OVUHKISUUKBOTB-LLVKDONJSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-11(18(23)20-12-5-4-6-13(9-12)21(25)26)27-19(24)17-10-15(22)14-7-2-3-8-16(14)28-17/h2-11H,1H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2445849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).