(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone

C10H12ClN3O3 — CID 55185703

IUPAC(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(Cl)C1
InChIInChI=1S/C10H12ClN3O3/c11-7-2-1-3-13(6-7)10(15)9-4-8(5-12-9)14(16)17/h4-5,7,12H,1-3,6H2
InChIKeyJVFZJZSRKXITLB-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.77
Rot. Bonds2

About (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone

(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 55185703) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID55185703
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(Cl)C1
InChIInChI=1S/C10H12ClN3O3/c11-7-2-1-3-13(6-7)10(15)9-4-8(5-12-9)14(16)17/h4-5,7,12H,1-3,6H2
InChIKeyJVFZJZSRKXITLB-UHFFFAOYSA-N
XLogP1.77
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 9489127
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone (CID 55185703) is (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(Cl)C1.
What is the InChIKey of (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is JVFZJZSRKXITLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-7-2-1-3-13(6-7)10(15)9-4-8(5-12-9)14(16)17/h4-5,7,12H,1-3,6H2.
What are the key properties of (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone?
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 257.68 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 55185703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).