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

C18H16ClN3O3 — CID 7105499

IUPAC(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-13-5-9-14(10-6-13)21-17(20-11-1-2-16(20)18(21)23)12-3-7-15(8-4-12)22(24)25/h3-10,16-17H,1-2,11H2/t16-,17-/m0/s1
InChIKeyRNKOSNGTQYPUFA-IRXDYDNUSA-N
MW357.80 g/mol
LogP3.76
Rot. Bonds3

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

(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 7105499) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID7105499
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1[C@@H]2CCCN2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-13-5-9-14(10-6-13)21-17(20-11-1-2-16(20)18(21)23)12-3-7-15(8-4-12)22(24)25/h3-10,16-17H,1-2,11H2/t16-,17-/m0/s1
InChIKeyRNKOSNGTQYPUFA-IRXDYDNUSA-N
XLogP3.76
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.76
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'}

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Related Compounds

2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686353
2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856766
(3R,7aS)-2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686249
(3S,7aS)-2-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 124760539
(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686334
2-(3-chlorophenyl)-3-pyridin-4-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553463
(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
CID 11821375
(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7232547
(3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7086308
(3R,7aS)-3-(3-bromophenyl)-2-(3-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686270
6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
CID 52938362

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 7105499) is (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1[C@@H]2CCCN2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is RNKOSNGTQYPUFA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-13-5-9-14(10-6-13)21-17(20-11-1-2-16(20)18(21)23)12-3-7-15(8-4-12)22(24)25/h3-10,16-17H,1-2,11H2/t16-,17-/m0/s1.
What are the key properties of (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 357.80 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 7105499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).