[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

C19H17ClN2O7 — CID 55472033

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H17ClN2O7/c1-11(19(24)21-15-5-4-13(22(25)26)9-14(15)20)29-18(23)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9,11H,3,7,10H2,1H3,(H,21,24)
InChIKeyMBTCWNPKSAKUNT-UHFFFAOYSA-N
MW420.81 g/mol
LogP3.48
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 55472033) has the molecular formula C19H17ClN2O7 and a molecular weight of 420.81 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID55472033
Molecular FormulaC19H17ClN2O7
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H17ClN2O7/c1-11(19(24)21-15-5-4-13(22(25)26)9-14(15)20)29-18(23)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9,11H,3,7,10H2,1H3,(H,21,24)
InChIKeyMBTCWNPKSAKUNT-UHFFFAOYSA-N
XLogP3.48
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.48
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

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55309932
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135414705
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 41056813

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 55472033) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is CC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is MBTCWNPKSAKUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O7/c1-11(19(24)21-15-5-4-13(22(25)26)9-14(15)20)29-18(23)7-3-12-2-6-16-17(8-12)28-10-27-16/h2,4-6,8-9,11H,3,7,10H2,1H3,(H,21,24).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 420.81 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 55472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).