2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C19H21ClN4O4 — CID 24682261

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-22(11-14-8-15(24(27)28)4-5-16(14)20)12-18(25)13-9-17(21-10-13)19(26)23-6-2-3-7-23/h4-5,8-10,21H,2-3,6-7,11-12H2,1H3
InChIKeyQXNTWFOIVMTEOY-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.13
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 24682261) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID24682261
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-22(11-14-8-15(24(27)28)4-5-16(14)20)12-18(25)13-9-17(21-10-13)19(26)23-6-2-3-7-23/h4-5,8-10,21H,2-3,6-7,11-12H2,1H3
InChIKeyQXNTWFOIVMTEOY-UHFFFAOYSA-N
XLogP3.13
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 24682261) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is QXNTWFOIVMTEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-22(11-14-8-15(24(27)28)4-5-16(14)20)12-18(25)13-9-17(21-10-13)19(26)23-6-2-3-7-23/h4-5,8-10,21H,2-3,6-7,11-12H2,1H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 404.85 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 24682261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).