[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate

C19H17ClN4O6 — CID 175282149

IUPAC[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c(N2CCN(c3cc(Cl)ccc3N)C(=O)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O6/c1-2-16(25)30-17-13(4-3-5-14(17)24(28)29)22-8-9-23(19(27)18(22)26)15-10-11(20)6-7-12(15)21/h3-7,10H,2,8-9,21H2,1H3
InChIKeyCRRVUMOBYBUOOE-UHFFFAOYSA-N
MW432.82 g/mol
LogP2.53
Rot. Bonds5

About [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate

[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate (PubChem CID 175282149) has the molecular formula C19H17ClN4O6 and a molecular weight of 432.82 g/mol. Its IUPAC name is [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate.

Molecular Properties

Compound Name[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate
PubChem CID175282149
Molecular FormulaC19H17ClN4O6
Molecular Weight432.82 g/mol
Exact Mass432.08
IUPAC Name[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate
SMILESCCC(=O)Oc1c(N2CCN(c3cc(Cl)ccc3N)C(=O)C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN4O6/c1-2-16(25)30-17-13(4-3-5-14(17)24(28)29)22-8-9-23(19(27)18(22)26)15-10-11(20)6-7-12(15)21/h3-7,10H,2,8-9,21H2,1H3
InChIKeyCRRVUMOBYBUOOE-UHFFFAOYSA-N
XLogP2.53
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate?
The IUPAC name of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate (CID 175282149) is [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate.
What is the SMILES notation for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate?
The canonical SMILES for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate is CCC(=O)Oc1c(N2CCN(c3cc(Cl)ccc3N)C(=O)C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate?
The InChIKey is CRRVUMOBYBUOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6/c1-2-16(25)30-17-13(4-3-5-14(17)24(28)29)22-8-9-23(19(27)18(22)26)15-10-11(20)6-7-12(15)21/h3-7,10H,2,8-9,21H2,1H3.
What are the key properties of [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate?
[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate has a molecular weight of 432.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate is sourced from PubChem (CID 175282149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).