N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline

C15H16N3O7P — CID 2236226

IUPACN-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
SMILESCOP(=O)(OC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N3O7P/c1-24-26(23,25-2)15(11-5-3-7-13(9-11)17(19)20)16-12-6-4-8-14(10-12)18(21)22/h3-10,15-16H,1-2H3/t15-/m0/s1
InChIKeyHZXMWYLWYADGTM-HNNXBMFYSA-N
MW381.28 g/mol
LogP4.10
Rot. Bonds8

About N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline

N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline (PubChem CID 2236226) has the molecular formula C15H16N3O7P and a molecular weight of 381.28 g/mol. Its IUPAC name is N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
PubChem CID2236226
Molecular FormulaC15H16N3O7P
Molecular Weight381.28 g/mol
Exact Mass381.07
IUPAC NameN-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
SMILESCOP(=O)(OC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N3O7P/c1-24-26(23,25-2)15(11-5-3-7-13(9-11)17(19)20)16-12-6-4-8-14(10-12)18(21)22/h3-10,15-16H,1-2H3/t15-/m0/s1
InChIKeyHZXMWYLWYADGTM-HNNXBMFYSA-N
XLogP4.10
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
CID 7369569
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 98536281
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027

Frequently Asked Questions

What is the IUPAC name of N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline (CID 2236226) is N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline is COP(=O)(OC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
The InChIKey is HZXMWYLWYADGTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16N3O7P/c1-24-26(23,25-2)15(11-5-3-7-13(9-11)17(19)20)16-12-6-4-8-14(10-12)18(21)22/h3-10,15-16H,1-2H3/t15-/m0/s1.
What are the key properties of N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline?
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline has a molecular weight of 381.28 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 2236226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).