N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide

C12H17N3O4 — CID 102740857

IUPACN-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
SMILESCN(C)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14(2)7-3-6-13-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyDRAYXWVJPDXDMJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.98
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide

N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide (PubChem CID 102740857) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
PubChem CID102740857
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
SMILESCN(C)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14(2)7-3-6-13-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyDRAYXWVJPDXDMJ-UHFFFAOYSA-N
XLogP0.98
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
N-[3-(dimethylamino)propyl]-4-hydroxy-2-methylbenzamide
CID 103863454
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
5-hydroxy-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 102741166
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide (CID 102740857) is N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide is CN(C)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide?
The InChIKey is DRAYXWVJPDXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(2)7-3-6-13-12(17)10-8-9(16)4-5-11(10)15(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,17).
What are the key properties of N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide?
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 102740857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).