3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide

C12H15ClN2O4 — CID 107300573

IUPAC3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
SMILESCC(O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c1-8(16)3-2-4-14-12(17)9-5-10(13)7-11(6-9)15(18)19/h5-8,16H,2-4H2,1H3,(H,14,17)
InChIKeyBVRJFQOYSSONMM-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.14
Rot. Bonds6

About 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide

3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide (PubChem CID 107300573) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
PubChem CID107300573
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
SMILESCC(O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c1-8(16)3-2-4-14-12(17)9-5-10(13)7-11(6-9)15(18)19/h5-8,16H,2-4H2,1H3,(H,14,17)
InChIKeyBVRJFQOYSSONMM-UHFFFAOYSA-N
XLogP2.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide (CID 107300573) is 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide is CC(O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide?
The InChIKey is BVRJFQOYSSONMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(16)3-2-4-14-12(17)9-5-10(13)7-11(6-9)15(18)19/h5-8,16H,2-4H2,1H3,(H,14,17).
What are the key properties of 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide?
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide is sourced from PubChem (CID 107300573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).