[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate

C13H13ClN2O5 — CID 46629733

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN2O5/c1-3-6-15-12(17)8(2)21-13(18)10-7-9(16(19)20)4-5-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,15,17)
InChIKeyWSFBYRQPJPEMCI-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.10
Rot. Bonds6

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 46629733) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID46629733
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN2O5/c1-3-6-15-12(17)8(2)21-13(18)10-7-9(16(19)20)4-5-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,15,17)
InChIKeyWSFBYRQPJPEMCI-UHFFFAOYSA-N
XLogP2.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813523
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813597
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate (CID 46629733) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate is C=CCNC(=O)C(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is WSFBYRQPJPEMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-3-6-15-12(17)8(2)21-13(18)10-7-9(16(19)20)4-5-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,15,17).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 312.71 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 46629733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).