N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid

C24H29N5O9 — CID 158405345

IUPACN,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4.C11H12N2O5/c1-14(2)13(17)10-7-11(9-12(8-10)16(18)19)15-3-5-20-6-4-15;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h7-9H,3-6H2,1-2H3;5-7H,1-4H2,(H,14,15)
InChIKeyGYPRRPFFZVRVGD-UHFFFAOYSA-N
MW531.52 g/mol
LogP2.26
Rot. Bonds6

About N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid

N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid (PubChem CID 158405345) has the molecular formula C24H29N5O9 and a molecular weight of 531.52 g/mol. Its IUPAC name is N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
PubChem CID158405345
Molecular FormulaC24H29N5O9
Molecular Weight531.52 g/mol
Exact Mass531.20
IUPAC NameN,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4.C11H12N2O5/c1-14(2)13(17)10-7-11(9-12(8-10)16(18)19)15-3-5-20-6-4-15;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h7-9H,3-6H2,1-2H3;5-7H,1-4H2,(H,14,15)
InChIKeyGYPRRPFFZVRVGD-UHFFFAOYSA-N
XLogP2.26
TPSA168.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
(3R)-1-(3-morpholin-4-yl-5-nitrophenyl)pyrrolidin-3-ol
CID 69320000
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
CID 69322898
3,5-dinitrobenzoic acid;piperazine
CID 54602431

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid?
The IUPAC name of N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid (CID 158405345) is N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid.
What is the SMILES notation for N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid?
The canonical SMILES for N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid is CN(C)C(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid?
The InChIKey is GYPRRPFFZVRVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.C11H12N2O5/c1-14(2)13(17)10-7-11(9-12(8-10)16(18)19)15-3-5-20-6-4-15;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h7-9H,3-6H2,1-2H3;5-7H,1-4H2,(H,14,15).
What are the key properties of N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid?
N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid has a molecular weight of 531.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid is sourced from PubChem (CID 158405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).