N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline

C16H21N4O7P — CID 129440867

IUPACN-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
SMILESCOP(=O)(OC)[C@]1(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC=C(C)CC1
InChIInChI=1S/C16H21N4O7P/c1-12-6-8-16(9-7-12,28(25,26-2)27-3)11-17-18-14-5-4-13(19(21)22)10-15(14)20(23)24/h4-6,10-11,18H,7-9H2,1-3H3/t16-/m1/s1
InChIKeyWEDUQCXVSSVVPB-MRXNPFEDSA-N
MW412.34 g/mol
LogP4.26
Rot. Bonds8

About N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline

N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 129440867) has the molecular formula C16H21N4O7P and a molecular weight of 412.34 g/mol. Its IUPAC name is N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID129440867
Molecular FormulaC16H21N4O7P
Molecular Weight412.34 g/mol
Exact Mass412.11
IUPAC NameN-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
SMILESCOP(=O)(OC)[C@]1(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC=C(C)CC1
InChIInChI=1S/C16H21N4O7P/c1-12-6-8-16(9-7-12,28(25,26-2)27-3)11-17-18-14-5-4-13(19(21)22)10-15(14)20(23)24/h4-6,10-11,18H,7-9H2,1-3H3/t16-/m1/s1
InChIKeyWEDUQCXVSSVVPB-MRXNPFEDSA-N
XLogP4.26
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-(4-methoxybut-2-ynylideneamino)-2,4-dinitroaniline
CID 3581475
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
[(Z)-C-dimethoxyphosphoryl-N-(2,4-dinitroanilino)carbonimidoyl]-methoxyphosphinic acid
CID 10094435

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline (CID 129440867) is N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline is COP(=O)(OC)[C@]1(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC=C(C)CC1.
What is the InChIKey of N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is WEDUQCXVSSVVPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N4O7P/c1-12-6-8-16(9-7-12,28(25,26-2)27-3)11-17-18-14-5-4-13(19(21)22)10-15(14)20(23)24/h4-6,10-11,18H,7-9H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 412.34 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-dimethoxyphosphoryl-4-methylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 129440867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).