(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one

C13H15N3O3 — CID 11821375

IUPAC(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESC[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCN12
InChIInChI=1S/C13H15N3O3/c1-9-13(17)15(12-3-2-8-14(9)12)10-4-6-11(7-5-10)16(18)19/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1
InChIKeyBSGKVLOVSSZCSP-JOYOIKCWSA-N
MW261.28 g/mol
LogP1.75
Rot. Bonds2

About (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one

(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (PubChem CID 11821375) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.

Molecular Properties

Compound Name(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
PubChem CID11821375
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
SMILESC[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCN12
InChIInChI=1S/C13H15N3O3/c1-9-13(17)15(12-3-2-8-14(9)12)10-4-6-11(7-5-10)16(18)19/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1
InChIKeyBSGKVLOVSSZCSP-JOYOIKCWSA-N
XLogP1.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
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'}

Analyze (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7105499
4-methyl-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 86166226
4-(cyclopentanecarbonyl)-3-methyl-1-(4-nitrophenyl)piperazin-2-one
CID 24716171
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 99836291
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
3-methyl-1-(4-nitrophenyl)pyrazolidine
CID 140973960
5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80540903
1-(4-nitrophenyl)azepan-2-one
CID 58962770

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The IUPAC name of (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one (CID 11821375) is (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one.
What is the SMILES notation for (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The canonical SMILES for (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is C[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCN12.
What is the InChIKey of (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
The InChIKey is BSGKVLOVSSZCSP-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-13(17)15(12-3-2-8-14(9)12)10-4-6-11(7-5-10)16(18)19/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one?
(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one has a molecular weight of 261.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one is sourced from PubChem (CID 11821375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).