(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one

C16H21N3O4 — CID 97055536

IUPAC(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H]2CCN(C3CCOCC3)C2=O)c1
InChIInChI=1S/C16H21N3O4/c1-11-2-3-15(19(21)22)14(10-11)17-13-4-7-18(16(13)20)12-5-8-23-9-6-12/h2-3,10,12-13,17H,4-9H2,1H3/t13-/m1/s1
InChIKeyVBUAGYSSHDPOTQ-CYBMUJFWSA-N
MW319.36 g/mol
LogP2.10
Rot. Bonds4

About (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one

(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 97055536) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID97055536
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H]2CCN(C3CCOCC3)C2=O)c1
InChIInChI=1S/C16H21N3O4/c1-11-2-3-15(19(21)22)14(10-11)17-13-4-7-18(16(13)20)12-5-8-23-9-6-12/h2-3,10,12-13,17H,4-9H2,1H3/t13-/m1/s1
InChIKeyVBUAGYSSHDPOTQ-CYBMUJFWSA-N
XLogP2.10
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.10
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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Related Compounds

4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
2,6-dimethyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 112548558
3-(4-fluoro-2-nitroanilino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353914
3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
CID 71981316
5-chloro-N-(5-methyl-2-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 115912374
5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 115912369
2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 115912407
N-chloro-5-methyl-2-nitroaniline
CID 13272651
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
3-(4-methyl-2-nitroanilino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
CID 133341123
3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
CID 133354008

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one (CID 97055536) is (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one is Cc1ccc([N+](=O)[O-])c(N[C@@H]2CCN(C3CCOCC3)C2=O)c1.
What is the InChIKey of (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is VBUAGYSSHDPOTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11-2-3-15(19(21)22)14(10-11)17-13-4-7-18(16(13)20)12-5-8-23-9-6-12/h2-3,10,12-13,17H,4-9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one?
(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 97055536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).