(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone

C13H18N4O3 — CID 115549690

IUPAC(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(NN)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-13(2)6-7-16(8-13)12(18)9-4-3-5-10(15-14)11(9)17(19)20/h3-5,15H,6-8,14H2,1-2H3
InChIKeyBHYHPMSESDXELI-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.75
Rot. Bonds3

About (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone

(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone (PubChem CID 115549690) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
PubChem CID115549690
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(NN)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-13(2)6-7-16(8-13)12(18)9-4-3-5-10(15-14)11(9)17(19)20/h3-5,15H,6-8,14H2,1-2H3
InChIKeyBHYHPMSESDXELI-UHFFFAOYSA-N
XLogP1.75
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

(3,3-dimethylpiperidin-1-yl)-(2-hydrazinyl-3-nitrophenyl)methanone
CID 115937192
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
3-hydrazinyl-2-nitro-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 115549682
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
[3-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]hydrazine
CID 80931283
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(3-ethylmorpholin-4-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549366
(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115549496
(3,3-dimethylpyrrolidin-1-yl)-(4-hydrazinyl-6-methyl-3-pyridinyl)methanone
CID 81249569
N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
[3-(methylamino)-2-nitrophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115548083
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone?
The IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone (CID 115549690) is (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone?
The canonical SMILES for (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone is CC1(C)CCN(C(=O)c2cccc(NN)c2[N+](=O)[O-])C1.
What is the InChIKey of (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone?
The InChIKey is BHYHPMSESDXELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2)6-7-16(8-13)12(18)9-4-3-5-10(15-14)11(9)17(19)20/h3-5,15H,6-8,14H2,1-2H3.
What are the key properties of (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone?
(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone is sourced from PubChem (CID 115549690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).