ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate

C13H16ClN3O4 — CID 5302992

IUPACethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H16ClN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)12-4-3-10(17(19)20)9-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyNOQXJHDXJUGTFH-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.53
Rot. Bonds3

About ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate

ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 5302992) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
PubChem CID5302992
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Nameethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H16ClN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)12-4-3-10(17(19)20)9-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyNOQXJHDXJUGTFH-UHFFFAOYSA-N
XLogP2.53
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate (CID 5302992) is ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is NOQXJHDXJUGTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)12-4-3-10(17(19)20)9-11(12)14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate?
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 5302992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).