N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide

C13H17ClN2O3 — CID 43274565

IUPACN-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-9(3)15(5-2)13(17)11-8-10(14)6-7-12(11)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyUPNFYHAQCDTNAY-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.51
Rot. Bonds5

About N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide

N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide (PubChem CID 43274565) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
PubChem CID43274565
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-9(3)15(5-2)13(17)11-8-10(14)6-7-12(11)16(18)19/h6-9H,4-5H2,1-3H3
InChIKeyUPNFYHAQCDTNAY-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.51
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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Related Compounds

N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62681388

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide?
The IUPAC name of N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide (CID 43274565) is N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide is CCC(C)N(CC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide?
The InChIKey is UPNFYHAQCDTNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-9(3)15(5-2)13(17)11-8-10(14)6-7-12(11)16(18)19/h6-9H,4-5H2,1-3H3.
What are the key properties of N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide?
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide is sourced from PubChem (CID 43274565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).