(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H17ClN4O3 — CID 62234108

IUPAC(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN4O3/c1-2-9-4-3-5-17(9)13(19)8-6-10(14)12(16-15)11(7-8)18(20)21/h6-7,9,16H,2-5,15H2,1H3
InChIKeyVLJCRLVZBRTITK-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.55
Rot. Bonds4

About (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 62234108) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID62234108
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN4O3/c1-2-9-4-3-5-17(9)13(19)8-6-10(14)12(16-15)11(7-8)18(20)21/h6-7,9,16H,2-5,15H2,1H3
InChIKeyVLJCRLVZBRTITK-UHFFFAOYSA-N
XLogP2.55
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.55
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-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
(4-amino-3,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 115869139
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
3-chloro-N-cyclopropyl-4-hydrazinyl-5-nitrobenzamide
CID 62236284
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688588
2,3-dichloro-5-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65371925
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82811744

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 62234108) is (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1.
What is the InChIKey of (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is VLJCRLVZBRTITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-2-9-4-3-5-17(9)13(19)8-6-10(14)12(16-15)11(7-8)18(20)21/h6-7,9,16H,2-5,15H2,1H3.
What are the key properties of (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 312.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62234108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).