cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid

C12H12FIN2O4 — CID 106322050

IUPACcis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12FIN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18)/t6-,7+/m1/s1
InChIKeyACLFPIAANZADRC-RQJHMYQMSA-N
MW394.14 g/mol
LogP3.00
Rot. Bonds4

About cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 106322050) has the molecular formula C12H12FIN2O4 and a molecular weight of 394.14 g/mol. Its IUPAC name is cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID106322050
Molecular FormulaC12H12FIN2O4
Molecular Weight394.14 g/mol
Exact Mass393.98
IUPAC Namecis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2cc(F)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12FIN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18)/t6-,7+/m1/s1
InChIKeyACLFPIAANZADRC-RQJHMYQMSA-N
XLogP3.00
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66100233
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66088682

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid (CID 106322050) is cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2cc(F)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is ACLFPIAANZADRC-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H12FIN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 394.14 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).