1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one

C18H18N4O3 — CID 8973239

IUPAC1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H18N4O3/c1-13(19-20-15-4-2-5-17(12-15)22(24)25)14-7-9-16(10-8-14)21-11-3-6-18(21)23/h2,4-5,7-10,12,20H,3,6,11H2,1H3/b19-13-
InChIKeyYFFGTEQZVITSFY-UYRXBGFRSA-N
MW338.37 g/mol
LogP3.56
Rot. Bonds5

About 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one

1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one (PubChem CID 8973239) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
PubChem CID8973239
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H18N4O3/c1-13(19-20-15-4-2-5-17(12-15)22(24)25)14-7-9-16(10-8-14)21-11-3-6-18(21)23/h2,4-5,7-10,12,20H,3,6,11H2,1H3/b19-13-
InChIKeyYFFGTEQZVITSFY-UYRXBGFRSA-N
XLogP3.56
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
2-[(2E)-2-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 45327860
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
1-(4-nitrophenyl)azepan-2-one
CID 58962770
N-(cyclododecylideneamino)-3-nitroaniline
CID 4035355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one (CID 8973239) is 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one is C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one?
The InChIKey is YFFGTEQZVITSFY-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13(19-20-15-4-2-5-17(12-15)22(24)25)14-7-9-16(10-8-14)21-11-3-6-18(21)23/h2,4-5,7-10,12,20H,3,6,11H2,1H3/b19-13-.
What are the key properties of 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one?
1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one has a molecular weight of 338.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8973239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).