2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide

C10H11ClN2O4 — CID 112576310

IUPAC2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
SMILESO=C(NCCCO)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H11ClN2O4/c11-9-7(10(15)12-5-2-6-14)3-1-4-8(9)13(16)17/h1,3-4,14H,2,5-6H2,(H,12,15)
InChIKeySPTBBBFQRVBRAD-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.36
Rot. Bonds5

About 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide

2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide (PubChem CID 112576310) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
PubChem CID112576310
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
SMILESO=C(NCCCO)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H11ClN2O4/c11-9-7(10(15)12-5-2-6-14)3-1-4-8(9)13(16)17/h1,3-4,14H,2,5-6H2,(H,12,15)
InChIKeySPTBBBFQRVBRAD-UHFFFAOYSA-N
XLogP1.36
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.36
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

2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
8-(3-hydroxypropylcarbamoyl)-2-nitronaphthalene-1-carboxylic acid
CID 163208801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide (CID 112576310) is 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide is O=C(NCCCO)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide?
The InChIKey is SPTBBBFQRVBRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c11-9-7(10(15)12-5-2-6-14)3-1-4-8(9)13(16)17/h1,3-4,14H,2,5-6H2,(H,12,15).
What are the key properties of 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide?
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide has a molecular weight of 258.66 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 112576310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).