10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C21H20ClN3O3 — CID 3710918

IUPAC10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-20(2)16-5-3-4-6-18(16)24-12-10-19(26)23-21(20,24)11-9-14-13-15(25(27)28)7-8-17(14)22/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)
InChIKeyGQXAZZXTBTXCGY-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.28
Rot. Bonds3

About 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 3710918) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID3710918
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-20(2)16-5-3-4-6-18(16)24-12-10-19(26)23-21(20,24)11-9-14-13-15(25(27)28)7-8-17(14)22/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)
InChIKeyGQXAZZXTBTXCGY-UHFFFAOYSA-N
XLogP4.28
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 3710918) is 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CCC(=O)NC21C=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is GQXAZZXTBTXCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-20(2)16-5-3-4-6-18(16)24-12-10-19(26)23-21(20,24)11-9-14-13-15(25(27)28)7-8-17(14)22/h3-9,11,13H,10,12H2,1-2H3,(H,23,26).
What are the key properties of 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 397.86 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[2-(2-chloro-5-nitrophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 3710918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).