1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one

C14H15Cl2N3O3 — CID 91661014

IUPAC1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CN1C1CC1
InChIInChI=1S/C14H15Cl2N3O3/c15-11-4-10(19(21)22)5-12(16)14(11)17-6-8-3-13(20)18(7-8)9-1-2-9/h4-5,8-9,17H,1-3,6-7H2
InChIKeyPJJQMJZFAJYPPE-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.32
Rot. Bonds5

About 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one

1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one (PubChem CID 91661014) has the molecular formula C14H15Cl2N3O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
PubChem CID91661014
Molecular FormulaC14H15Cl2N3O3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC Name1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CN1C1CC1
InChIInChI=1S/C14H15Cl2N3O3/c15-11-4-10(19(21)22)5-12(16)14(11)17-6-8-3-13(20)18(7-8)9-1-2-9/h4-5,8-9,17H,1-3,6-7H2
InChIKeyPJJQMJZFAJYPPE-UHFFFAOYSA-N
XLogP3.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
CID 86801778
(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one
CID 124884451
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
CID 133443142
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
4-[[(6-chloroquinolin-2-yl)amino]methyl]-1-cyclopropylpyrrolidin-2-one
CID 131951838
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
3-chloro-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110719965

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one (CID 91661014) is 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one is O=C1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one?
The InChIKey is PJJQMJZFAJYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O3/c15-11-4-10(19(21)22)5-12(16)14(11)17-6-8-3-13(20)18(7-8)9-1-2-9/h4-5,8-9,17H,1-3,6-7H2.
What are the key properties of 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one?
1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one has a molecular weight of 344.20 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 91661014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).