3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide

C14H18Cl2N2O3 — CID 115325232

IUPAC3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
SMILESCC(C)CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18Cl2N2O3/c1-9(2)5-3-4-6-17-14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,3-6H2,1-2H3,(H,17,19)
InChIKeyURLRVZSWHGWJNR-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.46
Rot. Bonds7

About 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide

3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide (PubChem CID 115325232) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
PubChem CID115325232
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
SMILESCC(C)CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18Cl2N2O3/c1-9(2)5-3-4-6-17-14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,3-6H2,1-2H3,(H,17,19)
InChIKeyURLRVZSWHGWJNR-UHFFFAOYSA-N
XLogP4.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-4-hydrazinyl-N-(4-methylpentyl)-5-nitrobenzamide
CID 63004226
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
3-chloro-4-(ethylamino)-5-nitro-N-pentylbenzamide
CID 62185228
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide (CID 115325232) is 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide is CC(C)CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide?
The InChIKey is URLRVZSWHGWJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-9(2)5-3-4-6-17-14(19)10-7-11(15)13(16)12(8-10)18(20)21/h7-9H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide?
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide has a molecular weight of 333.22 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide is sourced from PubChem (CID 115325232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).