3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

C13H14ClN3O4 — CID 43169175

IUPAC3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(Cc2cc([N+](=O)[O-])ccc2Cl)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-2-3-11-12(18)16(13(19)15-11)7-8-6-9(17(20)21)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3,(H,15,19)
InChIKeyZZGMPGVSVMKFRK-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.47
Rot. Bonds5

About 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione

3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (PubChem CID 43169175) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
PubChem CID43169175
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
SMILESCCCC1NC(=O)N(Cc2cc([N+](=O)[O-])ccc2Cl)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-2-3-11-12(18)16(13(19)15-11)7-8-6-9(17(20)21)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3,(H,15,19)
InChIKeyZZGMPGVSVMKFRK-UHFFFAOYSA-N
XLogP2.47
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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-[(2-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 107351753
3-[(4-amino-3-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 62207137
3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
CID 102665628
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 100631649
2-[4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]phenyl]acetic acid
CID 105345329
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66068884
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
3-[[4-(difluoromethylsulfonyl)phenyl]methyl]-5-propylimidazolidine-2,4-dione
CID 78880606
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882827
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione (CID 43169175) is 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is CCCC1NC(=O)N(Cc2cc([N+](=O)[O-])ccc2Cl)C1=O.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
The InChIKey is ZZGMPGVSVMKFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-2-3-11-12(18)16(13(19)15-11)7-8-6-9(17(20)21)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3,(H,15,19).
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione?
3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione has a molecular weight of 311.73 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 43169175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).