N-(5-bromopentyl)-4-chloro-2-nitrobenzamide

C12H14BrClN2O3 — CID 107322126

IUPACN-(5-bromopentyl)-4-chloro-2-nitrobenzamide
SMILESO=C(NCCCCCBr)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O3/c13-6-2-1-3-7-15-12(17)10-5-4-9(14)8-11(10)16(18)19/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyOPDPTVSNUBEWQK-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.54
Rot. Bonds7

About N-(5-bromopentyl)-4-chloro-2-nitrobenzamide

N-(5-bromopentyl)-4-chloro-2-nitrobenzamide (PubChem CID 107322126) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is N-(5-bromopentyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-4-chloro-2-nitrobenzamide
PubChem CID107322126
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC NameN-(5-bromopentyl)-4-chloro-2-nitrobenzamide
SMILESO=C(NCCCCCBr)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O3/c13-6-2-1-3-7-15-12(17)10-5-4-9(14)8-11(10)16(18)19/h4-5,8H,1-3,6-7H2,(H,15,17)
InChIKeyOPDPTVSNUBEWQK-UHFFFAOYSA-N
XLogP3.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

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CID 55736753
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
2-bromo-N-(6-bromohexyl)-5-chlorobenzamide
CID 114026635
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(5-bromopentyl)-4-chloro-2-nitrobenzamide (CID 107322126) is N-(5-bromopentyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(5-bromopentyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(5-bromopentyl)-4-chloro-2-nitrobenzamide is O=C(NCCCCCBr)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-bromopentyl)-4-chloro-2-nitrobenzamide?
The InChIKey is OPDPTVSNUBEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c13-6-2-1-3-7-15-12(17)10-5-4-9(14)8-11(10)16(18)19/h4-5,8H,1-3,6-7H2,(H,15,17).
What are the key properties of N-(5-bromopentyl)-4-chloro-2-nitrobenzamide?
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide has a molecular weight of 349.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 107322126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).