4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine

C18H20BrN3O7 — CID 162166043

IUPAC4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
SMILESCOc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4.C7H6BrNO3/c1-16-11-3-2-9(8-10(11)13(14)15)12-4-6-17-7-5-12;1-12-7-3-2-5(8)4-6(7)9(10)11/h2-3,8H,4-7H2,1H3;2-4H,1H3
InChIKeyZNDHATWBFXEEKN-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine

4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine (PubChem CID 162166043) has the molecular formula C18H20BrN3O7 and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
PubChem CID162166043
Molecular FormulaC18H20BrN3O7
Molecular Weight470.28 g/mol
Exact Mass469.05
IUPAC Name4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
SMILESCOc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4.C7H6BrNO3/c1-16-11-3-2-9(8-10(11)13(14)15)12-4-6-17-7-5-12;1-12-7-3-2-5(8)4-6(7)9(10)11/h2-3,8H,4-7H2,1H3;2-4H,1H3
InChIKeyZNDHATWBFXEEKN-UHFFFAOYSA-N
XLogP3.81
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(4-ethenyl-3-nitrophenyl)morpholine
CID 141147402
4-(2-bromo-4-methoxy-6-nitrophenyl)morpholine
CID 50879637
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
CID 125131031
4-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]morpholine
CID 82215274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine?
The IUPAC name of 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine (CID 162166043) is 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine.
What is the SMILES notation for 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine?
The canonical SMILES for 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine is COc1ccc(Br)cc1[N+](=O)[O-].COc1ccc(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine?
The InChIKey is ZNDHATWBFXEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C7H6BrNO3/c1-16-11-3-2-9(8-10(11)13(14)15)12-4-6-17-7-5-12;1-12-7-3-2-5(8)4-6(7)9(10)11/h2-3,8H,4-7H2,1H3;2-4H,1H3.
What are the key properties of 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine?
4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine has a molecular weight of 470.28 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine is sourced from PubChem (CID 162166043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).