methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid

C23H26N4O10 — CID 161316343

IUPACmethyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
SMILESCOC(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5.C11H12N2O5/c1-18-12(15)9-6-10(8-11(7-9)14(16)17)13-2-4-19-5-3-13;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,14,15)
InChIKeyVJNWWVPKPUTGJV-UHFFFAOYSA-N
MW518.48 g/mol
LogP2.35
Rot. Bonds6

About methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid

methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid (PubChem CID 161316343) has the molecular formula C23H26N4O10 and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid.

Molecular Properties

Compound Namemethyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
PubChem CID161316343
Molecular FormulaC23H26N4O10
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Namemethyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
SMILESCOC(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5.C11H12N2O5/c1-18-12(15)9-6-10(8-11(7-9)14(16)17)13-2-4-19-5-3-13;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,14,15)
InChIKeyVJNWWVPKPUTGJV-UHFFFAOYSA-N
XLogP2.35
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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
N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
CID 158405345
4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
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
methyl 3-nitro-5-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)benzoate
CID 177331233
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
CID 69322898
4-[3-(cyclopropyloxymethyl)-5-nitrophenyl]morpholine
CID 177331560

Frequently Asked Questions

What is the IUPAC name of methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid?
The IUPAC name of methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid (CID 161316343) is methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid.
What is the SMILES notation for methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid?
The canonical SMILES for methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid is COC(=O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid?
The InChIKey is VJNWWVPKPUTGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5.C11H12N2O5/c1-18-12(15)9-6-10(8-11(7-9)14(16)17)13-2-4-19-5-3-13;14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,14,15).
What are the key properties of methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid?
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid has a molecular weight of 518.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid is sourced from PubChem (CID 161316343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).