2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide

C13H17ClN2O4 — CID 107202351

IUPAC2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-15(8-3-2-4-9-17)13(18)12-10(14)6-5-7-11(12)16(19)20/h5-7,17H,2-4,8-9H2,1H3
InChIKeyLSBQTYDDKFMRLT-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.48
Rot. Bonds7

About 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide

2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide (PubChem CID 107202351) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
PubChem CID107202351
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
SMILESCN(CCCCCO)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-15(8-3-2-4-9-17)13(18)12-10(14)6-5-7-11(12)16(19)20/h5-7,17H,2-4,8-9H2,1H3
InChIKeyLSBQTYDDKFMRLT-UHFFFAOYSA-N
XLogP2.48
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.48
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

3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607682
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
CID 63658270
2-chloro-6-nitrobenzoic acid
CID 170923318
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
N-(azetidin-3-yl)-2-chloro-N-ethyl-6-nitrobenzamide
CID 66184247

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide (CID 107202351) is 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide is CN(CCCCCO)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide?
The InChIKey is LSBQTYDDKFMRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-15(8-3-2-4-9-17)13(18)12-10(14)6-5-7-11(12)16(19)20/h5-7,17H,2-4,8-9H2,1H3.
What are the key properties of 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide?
2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide is sourced from PubChem (CID 107202351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).