4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile

C12H12BrN3O4 — CID 171094713

IUPAC4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCOC[C@H]2CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O4/c13-10-4-11(16(18)19)8(5-14)3-12(10)15-1-2-20-7-9(15)6-17/h3-4,9,17H,1-2,6-7H2/t9-/m1/s1
InChIKeyRZDVRNWOZHUTAM-SECBINFHSA-N
MW342.15 g/mol
LogP1.43
Rot. Bonds3

About 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile

4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile (PubChem CID 171094713) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
PubChem CID171094713
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCOC[C@H]2CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O4/c13-10-4-11(16(18)19)8(5-14)3-12(10)15-1-2-20-7-9(15)6-17/h3-4,9,17H,1-2,6-7H2/t9-/m1/s1
InChIKeyRZDVRNWOZHUTAM-SECBINFHSA-N
XLogP1.43
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[3-(hydroxymethyl)morpholin-4-yl]-3-nitropyridine-2-carbonitrile
CID 103472986
4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 114902259
6-[3-(hydroxymethyl)morpholin-4-yl]-5-nitropyridine-2-carboxylic acid
CID 114404726
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
CID 116736669
[4-(6-chloro-4-nitro-2-pyridinyl)morpholin-3-yl]methanol
CID 114070875
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
4-(5-bromo-3-nitro-2-pyridinyl)-3-ethylmorpholine
CID 61375480
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
(1R)-1-[4-(3-ethylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 63370957

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The IUPAC name of 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile (CID 171094713) is 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The canonical SMILES for 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCOC[C@H]2CO)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The InChIKey is RZDVRNWOZHUTAM-SECBINFHSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-10-4-11(16(18)19)8(5-14)3-12(10)15-1-2-20-7-9(15)6-17/h3-4,9,17H,1-2,6-7H2/t9-/m1/s1.
What are the key properties of 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile has a molecular weight of 342.15 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 171094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).