N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline

C14H22N3O5P — CID 91970172

IUPACN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline
SMILESCOP(=O)(OC)C(C)(C)CC(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N3O5P/c1-11(10-14(2,3)23(20,21-4)22-5)15-16-12-8-6-7-9-13(12)17(18)19/h6-9,16H,10H2,1-5H3
InChIKeyRKLNYTNGQLFKMV-UHFFFAOYSA-N
MW343.32 g/mol
LogP4.04
Rot. Bonds8

About N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline

N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline (PubChem CID 91970172) has the molecular formula C14H22N3O5P and a molecular weight of 343.32 g/mol. Its IUPAC name is N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline
PubChem CID91970172
Molecular FormulaC14H22N3O5P
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC NameN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline
SMILESCOP(=O)(OC)C(C)(C)CC(C)=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N3O5P/c1-11(10-14(2,3)23(20,21-4)22-5)15-16-12-8-6-7-9-13(12)17(18)19/h6-9,16H,10H2,1-5H3
InChIKeyRKLNYTNGQLFKMV-UHFFFAOYSA-N
XLogP4.04
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
CID 27001647

Frequently Asked Questions

What is the IUPAC name of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline?
The IUPAC name of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline (CID 91970172) is N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline.
What is the SMILES notation for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline?
The canonical SMILES for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline is COP(=O)(OC)C(C)(C)CC(C)=NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline?
The InChIKey is RKLNYTNGQLFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O5P/c1-11(10-14(2,3)23(20,21-4)22-5)15-16-12-8-6-7-9-13(12)17(18)19/h6-9,16H,10H2,1-5H3.
What are the key properties of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline?
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline has a molecular weight of 343.32 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline is sourced from PubChem (CID 91970172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).