(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C13H18N4O4 — CID 64581775

IUPAC(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(NN)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N4O4/c1-21-8-9-4-5-16(7-9)13(18)10-2-3-11(15-14)12(6-10)17(19)20/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyNCVSHEAWWHEVJQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.99
Rot. Bonds5

About (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 64581775) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID64581775
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(NN)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N4O4/c1-21-8-9-4-5-16(7-9)13(18)10-2-3-11(15-14)12(6-10)17(19)20/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyNCVSHEAWWHEVJQ-UHFFFAOYSA-N
XLogP0.99
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570122
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62681422
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112750869

Frequently Asked Questions

What is the IUPAC name of (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 64581775) is (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(NN)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NCVSHEAWWHEVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-21-8-9-4-5-16(7-9)13(18)10-2-3-11(15-14)12(6-10)17(19)20/h2-3,6,9,15H,4-5,7-8,14H2,1H3.
What are the key properties of (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 294.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 64581775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).