N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide

C17H23N3O3 — CID 2969345

IUPACN-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H23N3O3/c21-17(18-13-6-2-1-3-7-13)15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h8-9,12-13H,1-7,10-11H2,(H,18,21)
InChIKeyUJTXXHDDSJDQPZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.26
Rot. Bonds4

About N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide

N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 2969345) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID2969345
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H23N3O3/c21-17(18-13-6-2-1-3-7-13)15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h8-9,12-13H,1-7,10-11H2,(H,18,21)
InChIKeyUJTXXHDDSJDQPZ-UHFFFAOYSA-N
XLogP3.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 2969345) is N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is UJTXXHDDSJDQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17(18-13-6-2-1-3-7-13)15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h8-9,12-13H,1-7,10-11H2,(H,18,21).
What are the key properties of N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 317.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2969345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).