(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H13Cl2N3O3 — CID 110188977

IUPAC(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CCOc1cc(NN2C(=O)[C@H]3CCCN3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-2-6-23-13-8-11(9(16)7-10(13)17)18-20-14(21)12-4-3-5-19(12)15(20)22/h1,7-8,12,18H,3-6H2/t12-/m1/s1
InChIKeyCZMQYKDPVMJXHZ-GFCCVEGCSA-N
MW354.19 g/mol
LogP2.76
Rot. Bonds4

About (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 110188977) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID110188977
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESC#CCOc1cc(NN2C(=O)[C@H]3CCCN3C2=O)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c1-2-6-23-13-8-11(9(16)7-10(13)17)18-20-14(21)12-4-3-5-19(12)15(20)22/h1,7-8,12,18H,3-6H2/t12-/m1/s1
InChIKeyCZMQYKDPVMJXHZ-GFCCVEGCSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 110188977) is (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is C#CCOc1cc(NN2C(=O)[C@H]3CCCN3C2=O)c(Cl)cc1Cl.
What is the InChIKey of (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CZMQYKDPVMJXHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-2-6-23-13-8-11(9(16)7-10(13)17)18-20-14(21)12-4-3-5-19(12)15(20)22/h1,7-8,12,18H,3-6H2/t12-/m1/s1.
What are the key properties of (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 354.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(2,4-dichloro-5-prop-2-ynoxyanilino)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 110188977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).