5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide

C14H19ClN2O4 — CID 60667505

IUPAC5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
SMILESCC(C)COCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-10(2)9-21-7-3-6-16-14(18)12-8-11(15)4-5-13(12)17(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyWQFALARVWXYEGO-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.04
Rot. Bonds8

About 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide

5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide (PubChem CID 60667505) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
PubChem CID60667505
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
SMILESCC(C)COCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-10(2)9-21-7-3-6-16-14(18)12-8-11(15)4-5-13(12)17(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyWQFALARVWXYEGO-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-bromo-5-chloro-N-[3-(2-methylpropoxy)propyl]benzamide
CID 78849698
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
CID 60526996

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide (CID 60667505) is 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide is CC(C)COCCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide?
The InChIKey is WQFALARVWXYEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-10(2)9-21-7-3-6-16-14(18)12-8-11(15)4-5-13(12)17(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18).
What are the key properties of 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide?
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide is sourced from PubChem (CID 60667505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).