N,N-dibutyl-4-chloro-3-nitrobenzamide

C15H21ClN2O3 — CID 2164817

IUPACN,N-dibutyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21ClN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKEUNYFUIFGHDNH-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.29
Rot. Bonds8

About N,N-dibutyl-4-chloro-3-nitrobenzamide

N,N-dibutyl-4-chloro-3-nitrobenzamide (PubChem CID 2164817) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-3-nitrobenzamide
PubChem CID2164817
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN,N-dibutyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21ClN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKEUNYFUIFGHDNH-UHFFFAOYSA-N
XLogP4.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,N-dibutyl-4-chloro-3-nitrobenzamide?
The IUPAC name of N,N-dibutyl-4-chloro-3-nitrobenzamide (CID 2164817) is N,N-dibutyl-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-3-nitrobenzamide?
The canonical SMILES for N,N-dibutyl-4-chloro-3-nitrobenzamide is CCCCN(CCCC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dibutyl-4-chloro-3-nitrobenzamide?
The InChIKey is KEUNYFUIFGHDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-5-9-17(10-6-4-2)15(19)12-7-8-13(16)14(11-12)18(20)21/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N,N-dibutyl-4-chloro-3-nitrobenzamide?
N,N-dibutyl-4-chloro-3-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 2164817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).