N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline

C15H17N2O5P — CID 7369569

IUPACN-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
SMILESCOP(=O)(OC)[C@@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(16-12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(18)19/h3-11,15-16H,1-2H3/t15-/m1/s1
InChIKeyKFXMMQFQOKTJHD-OAHLLOKOSA-N
MW336.28 g/mol
LogP4.19
Rot. Bonds7

About N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline

N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline (PubChem CID 7369569) has the molecular formula C15H17N2O5P and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
PubChem CID7369569
Molecular FormulaC15H17N2O5P
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC NameN-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
SMILESCOP(=O)(OC)[C@@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(16-12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(18)19/h3-11,15-16H,1-2H3/t15-/m1/s1
InChIKeyKFXMMQFQOKTJHD-OAHLLOKOSA-N
XLogP4.19
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.19
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-[anilino-di(propan-2-yloxy)phosphorylmethyl]phenol
CID 2833853
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
CID 71282982

Frequently Asked Questions

What is the IUPAC name of N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline?
The IUPAC name of N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline (CID 7369569) is N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline?
The canonical SMILES for N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline is COP(=O)(OC)[C@@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline?
The InChIKey is KFXMMQFQOKTJHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(16-12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(18)19/h3-11,15-16H,1-2H3/t15-/m1/s1.
What are the key properties of N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline?
N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline has a molecular weight of 336.28 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 7369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).