[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C16H21N3O3 — CID 51087984

IUPAC[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NC2CCCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)14-11-13(7-8-15(14)19(21)22)17-12-5-1-2-6-12/h7-8,11-12,17H,1-6,9-10H2
InChIKeyKRWXMNLZQSHOFY-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.19
Rot. Bonds4

About [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 51087984) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID51087984
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NC2CCCC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)14-11-13(7-8-15(14)19(21)22)17-12-5-1-2-6-12/h7-8,11-12,17H,1-6,9-10H2
InChIKeyKRWXMNLZQSHOFY-UHFFFAOYSA-N
XLogP3.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133361775
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
(5-hydrazinyl-2-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 55051176
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 51087984) is [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NC2CCCC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KRWXMNLZQSHOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-16(18-9-3-4-10-18)14-11-13(7-8-15(14)19(21)22)17-12-5-1-2-6-12/h7-8,11-12,17H,1-6,9-10H2.
What are the key properties of [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 303.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51087984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).