(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone

C13H18N4O3 — CID 79187045

IUPAC(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(NN)c2)CC1C
InChIInChI=1S/C13H18N4O3/c1-8-6-16(7-9(8)2)13(18)10-3-4-12(17(19)20)11(5-10)15-14/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyITIDUTFBLHDLCM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.61
Rot. Bonds3

About (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone

(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone (PubChem CID 79187045) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
PubChem CID79187045
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])c(NN)c2)CC1C
InChIInChI=1S/C13H18N4O3/c1-8-6-16(7-9(8)2)13(18)10-3-4-12(17(19)20)11(5-10)15-14/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyITIDUTFBLHDLCM-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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

(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
4-(3-hydrazinyl-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64694789
(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62681422
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
4-(3-hydrazinyl-4-nitrobenzoyl)piperazin-2-one
CID 62681618
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-4-nitrobenzamide
CID 62856100
(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
CID 62680857
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
N-(cyclopropylmethyl)-3-hydrazinyl-4-nitrobenzamide
CID 62682327

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone (CID 79187045) is (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone is CC1CN(C(=O)c2ccc([N+](=O)[O-])c(NN)c2)CC1C.
What is the InChIKey of (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone?
The InChIKey is ITIDUTFBLHDLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-6-16(7-9(8)2)13(18)10-3-4-12(17(19)20)11(5-10)15-14/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone?
(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone is sourced from PubChem (CID 79187045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).