2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline

C12H16ClN3O3 — CID 94825699

IUPAC2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
SMILESCN1CCO[C@H](CNc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H16ClN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyMZKSBDWTTWSEQK-SNVBAGLBSA-N
MW285.73 g/mol
LogP1.99
Rot. Bonds4

About 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline

2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline (PubChem CID 94825699) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
PubChem CID94825699
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
SMILESCN1CCO[C@H](CNc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H16ClN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyMZKSBDWTTWSEQK-SNVBAGLBSA-N
XLogP1.99
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
5-chloro-2,4-dimethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172466
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
CID 79078973
CID 139465682
CID 139465682
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
2,6-dichloro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 106890563
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzoic acid
CID 79072368
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182
2-chloro-N-[(4-ethylmorpholin-2-yl)methyl]-4-fluoroaniline
CID 79164853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline (CID 94825699) is 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline is CN1CCO[C@H](CNc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline?
The InChIKey is MZKSBDWTTWSEQK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline?
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline has a molecular weight of 285.73 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 94825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).