cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

C17H20N4O8 — CID 7159531

IUPACcis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H20N4O8/c1-16(2)10(14(22)23)6-7-17(16,3)13(15(24)25)19-18-11-5-4-9(20(26)27)8-12(11)21(28)29/h4-5,8,10,18H,6-7H2,1-3H3,(H,22,23)(H,24,25)/t10-,17-/m0/s1
InChIKeySRVFKTQXNGPLQT-BTDLBPIBSA-N
MW408.37 g/mol
LogP2.88
Rot. Bonds7

About cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 7159531) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID7159531
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Namecis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H20N4O8/c1-16(2)10(14(22)23)6-7-17(16,3)13(15(24)25)19-18-11-5-4-9(20(26)27)8-12(11)21(28)29/h4-5,8,10,18H,6-7H2,1-3H3,(H,22,23)(H,24,25)/t10-,17-/m0/s1
InChIKeySRVFKTQXNGPLQT-BTDLBPIBSA-N
XLogP2.88
TPSA185.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
CID 7451843
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
CID 138977336
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 7159531) is cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is SRVFKTQXNGPLQT-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H20N4O8/c1-16(2)10(14(22)23)6-7-17(16,3)13(15(24)25)19-18-11-5-4-9(20(26)27)8-12(11)21(28)29/h4-5,8,10,18H,6-7H2,1-3H3,(H,22,23)(H,24,25)/t10-,17-/m0/s1.
What are the key properties of cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 7159531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).