cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide

C12H14FN3O3 — CID 97236990

IUPACcis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O3/c13-8-4-2-6-10(11(8)16(18)19)15-9-5-1-3-7(9)12(14)17/h2,4,6-7,9,15H,1,3,5H2,(H2,14,17)/t7-,9+/m0/s1
InChIKeyKNHLLLSAOIGUBH-IONNQARKSA-N
MW267.26 g/mol
LogP1.80
Rot. Bonds4

About cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide

cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide (PubChem CID 97236990) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
PubChem CID97236990
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Namecis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O3/c13-8-4-2-6-10(11(8)16(18)19)15-9-5-1-3-7(9)12(14)17/h2,4,6-7,9,15H,1,3,5H2,(H2,14,17)/t7-,9+/m0/s1
InChIKeyKNHLLLSAOIGUBH-IONNQARKSA-N
XLogP1.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 64815498
trans-(1R,2R)-2-N-(3-fluoro-2-nitrophenyl)cyclohexane-1,2-diamine
CID 93454050
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
N-(3-fluoro-2-nitrophenyl)piperidin-4-amine;hydrochloride
CID 53255785
cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
CID 122148615
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
2-[(2,3-difluorophenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 71997271
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
N,3-difluoro-2-nitroaniline
CID 87619715
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide (CID 97236990) is cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide is NC(=O)[C@H]1CCC[C@H]1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide?
The InChIKey is KNHLLLSAOIGUBH-IONNQARKSA-N. The full InChI is InChI=1S/C12H14FN3O3/c13-8-4-2-6-10(11(8)16(18)19)15-9-5-1-3-7(9)12(14)17/h2,4,6-7,9,15H,1,3,5H2,(H2,14,17)/t7-,9+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide?
cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide has a molecular weight of 267.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxamide is sourced from PubChem (CID 97236990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).