1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate

C25H39N3O5 — CID 177352412

IUPAC1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(N2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H39N3O5/c1-4-6-8-10-16-26(17-11-9-7-5-2)25(30)33-20(3)22-19-21(14-15-23(22)28(31)32)27-18-12-13-24(27)29/h14-15,19-20H,4-13,16-18H2,1-3H3
InChIKeyMVNPEXFDZJCHCW-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.38
Rot. Bonds14

About 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate

1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate (PubChem CID 177352412) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate.

Molecular Properties

Compound Name1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
PubChem CID177352412
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)c1cc(N2CCCC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H39N3O5/c1-4-6-8-10-16-26(17-11-9-7-5-2)25(30)33-20(3)22-19-21(14-15-23(22)28(31)32)27-18-12-13-24(27)29/h14-15,19-20H,4-13,16-18H2,1-3H3
InChIKeyMVNPEXFDZJCHCW-UHFFFAOYSA-N
XLogP6.38
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-(4-fluorophenyl)-2-nitrophenyl]ethyl N,N-dihexylcarbamate
CID 177352398
1-[2-nitro-5-(4-trimethylsilylphenyl)phenyl]ethyl N,N-dihexylcarbamate
CID 177352415
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117
1-(4-ethynyl-6-nitro-1,3-benzodioxol-5-yl)ethyl N-hexyl-N-propylcarbamate
CID 177352300
1-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8880766
4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
N-(cyclohexylmethyl)-2-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 17434971
ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate
CID 77412711
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate?
The IUPAC name of 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate (CID 177352412) is 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate.
What is the SMILES notation for 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate?
The canonical SMILES for 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)c1cc(N2CCCC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate?
The InChIKey is MVNPEXFDZJCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-4-6-8-10-16-26(17-11-9-7-5-2)25(30)33-20(3)22-19-21(14-15-23(22)28(31)32)27-18-12-13-24(27)29/h14-15,19-20H,4-13,16-18H2,1-3H3.
What are the key properties of 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate?
1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate has a molecular weight of 461.60 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenyl]ethyl N,N-dihexylcarbamate is sourced from PubChem (CID 177352412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).