2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide

C12H15ClN2O5 — CID 103877654

IUPAC2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-20-7-9(16)4-5-14-12(17)10-3-2-8(15(18)19)6-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyKIZVAVDTNRNTID-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.38
Rot. Bonds7

About 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide

2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide (PubChem CID 103877654) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
PubChem CID103877654
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
SMILESCOCC(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-20-7-9(16)4-5-14-12(17)10-3-2-8(15(18)19)6-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyKIZVAVDTNRNTID-UHFFFAOYSA-N
XLogP1.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
CID 103877226
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide (CID 103877654) is 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide is COCC(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide?
The InChIKey is KIZVAVDTNRNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-20-7-9(16)4-5-14-12(17)10-3-2-8(15(18)19)6-11(10)13/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17).
What are the key properties of 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide?
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide has a molecular weight of 302.71 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide is sourced from PubChem (CID 103877654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).